3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 381671
• 分子式: C34H50FN5O3
• 平均质量: 595.7909032
• 单一同位素质量: 595.38976871
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(OC)ccc3)OC)CC2)CCC(=O)NCCN2CCCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@H]([C@H](C1)CCC(=O)NCCN1CCCCC1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C34H50FN5O3/c1-42-32-12-8-9-28(34(32)43-2)26-38-19-15-30(39-21-23-40(24-22-39)31-11-5-4-10-29(31)35)27(25-38)13-14-33(41)36-16-20-37-17-6-3-7-18-37/h4-5,8-12,27,30H,3,6-7,13-26H2,1-2H3,(H,36,41)/t27-,30+/m0/s1
• InChIKey: SGVNWNWSEZRGNA-BHBYDHKZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• 别名: 3-{(3S*,4R*)-1-(2,3-dimethoxybenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-[2-(1-piperidinyl)ethyl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• Acid pKa: 15.7007
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.832369
• LogD (pH = 7.4): 1.4528357
• Log P: 3.841011
• 摩尔折射率: 171.907 cm^3
• 极化性: 66.18265 Å^3
• 极化表面积: 60.52 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.3
• 极化表面积: 60.52 Å^2