(3S,4S)-1-(4-methoxybenzoyl)-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 421187
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H](N2CCC(CC2)OCc2cnccc2)[C@H](C1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N1CCC(CC1)OCc1cccnc1)O
• InChI: InChI=1S/C23H29N3O4/c1-29-19-6-4-18(5-7-19)23(28)26-14-21(22(27)15-26)25-11-8-20(9-12-25)30-16-17-3-2-10-24-13-17/h2-7,10,13,20-22,27H,8-9,11-12,14-16H2,1H3/t21-,22-/m0/s1
• InChIKey: DPXMCHJLEPMBHG-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methoxybenzoyl)-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-methoxybenzoyl)-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-methoxybenzoyl)-4-[4-(3-pyridinylmethoxy)-1-piperidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.16515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5492141
• LogD (pH = 7.4): 0.25061935
• Log P: 0.8581055
• 摩尔折射率: 114.007 cm^3
• 极化性: 44.172535 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.04
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5