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

• ChemBase编号: 670779
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CCCC1)NC[C@H]1[C@@H](CN(Cc2cc(C(=O)C)ccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)N1CCCC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H29N3O3/c1-15(24)17-6-4-5-16(11-17)13-22-10-7-18(19(25)14-22)12-21-20(26)23-8-2-3-9-23/h4-6,11,18-19,25H,2-3,7-10,12-14H2,1H3,(H,21,26)/t18-,19+/m0/s1
• InChIKey: UVOXPGOJXUDALJ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.445248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4161843
• LogD (pH = 7.4): 0.16322665
• Log P: 0.44917244
• 摩尔折射率: 101.9209 cm^3
• 极化性: 39.19487 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.58
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5