3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 407421
• 分子式: C33H47FN4O3
• 平均质量: 566.7496832
• 单一同位素质量: 566.3632196
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(F)cccc4)CC3)CCN(Cc3c(c(OC)ccc3)OC)C2)CCC(CC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@H]([C@H](C1)CCC(=O)N1CCC(CC1)C)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C33H47FN4O3/c1-25-13-17-38(18-14-25)32(39)12-11-26-23-35(24-27-7-6-10-31(40-2)33(27)41-3)16-15-29(26)36-19-21-37(22-20-36)30-9-5-4-8-28(30)34/h4-10,25-26,29H,11-24H2,1-3H3/t26-,29+/m0/s1
• InChIKey: UECIXLPSKDONPL-LITSAYRRSA-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]-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: 1-{(3S*,4R*)-1-(2,3-dimethoxybenzyl)-3-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]-4-piperidinyl}-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.48244414
• LogD (pH = 7.4): 3.0069406
• Log P: 4.3330617
• 摩尔折射率: 163.3332 cm^3
• 极化性: 62.814102 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.56
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 7