N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 495910
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: C1(C(=O)NC[C@H]2[C@H](O)CNCC2)(N2CCCC2)CCCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C16H29N3O2/c20-14-12-17-8-5-13(14)11-18-15(21)16(6-1-2-7-16)19-9-3-4-10-19/h13-14,17,20H,1-12H2,(H,18,21)/t13-,14+/m0/s1
• InChIKey: BXRXKPITMRGNKE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.51777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.1433015
• LogD (pH = 7.4): -3.3362043
• Log P: 0.14454477
• 摩尔折射率: 83.0227 cm^3
• 极化性: 32.89506 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.5
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4