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

• ChemBase编号: 343575
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H](N2CCC(CC2)OCc2ccccc2)[C@H](C1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N1CCC(CC1)OCc1ccccc1)O
• InChI: InChI=1S/C24H30N2O4/c1-29-20-9-7-19(8-10-20)24(28)26-15-22(23(27)16-26)25-13-11-21(12-14-25)30-17-18-5-3-2-4-6-18/h2-10,21-23,27H,11-17H2,1H3/t22-,23-/m0/s1
• InChIKey: GBIOCLKNJHTSQZ-GOTSBHOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.16515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3088282
• LogD (pH = 7.4): 1.4436616
• Log P: 2.075778
• 摩尔折射率: 116.1639 cm^3
• 极化性: 45.063465 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.7
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5