1-[(3S,4S)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 333220
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H](N2CCC(N3CCCCC3)(C(=O)N)CC2)[C@H](C1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N1CCC(CC1)(C(=O)N)N1CCCCC1)O
• InChI: InChI=1S/C23H34N4O4/c1-31-18-7-5-17(6-8-18)21(29)26-15-19(20(28)16-26)25-13-9-23(10-14-25,22(24)30)27-11-3-2-4-12-27/h5-8,19-20,28H,2-4,9-16H2,1H3,(H2,24,30)/t19-,20-/m0/s1
• InChIKey: YOOLFKCMBKOGJI-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(3S,4S)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(3S*,4S*)-4-hydroxy-1-(4-methoxybenzoyl)-3-pyrrolidinyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 14.158228
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5791821
• LogD (pH = 7.4): -1.2023938
• Log P: 0.16647878
• 摩尔折射率: 118.6155 cm^3
• 极化性: 46.015034 Å^3
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.12
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 4