3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 408150
• 分子式: C33H42ClN5O2
• 平均质量: 576.17188
• 单一同位素质量: 575.30270329
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NCCc2ncccc2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCCc1ccccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C33H42ClN5O2/c1-41-32-11-3-2-10-31(32)39-21-19-38(20-22-39)30-15-18-37(24-26-7-6-8-28(34)23-26)25-27(30)12-13-33(40)36-17-14-29-9-4-5-16-35-29/h2-11,16,23,27,30H,12-15,17-22,24-25H2,1H3,(H,36,40)/t27-,30+/m0/s1
• InChIKey: UQORDMPWGRRQIY-BHBYDHKZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.392733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3905585
• LogD (pH = 7.4): 2.9669297
• Log P: 4.4163
• 摩尔折射率: 166.504 cm^3
• 极化性: 64.56671 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.0
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 10