N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl]methyl}-2-methylbenzamide

• ChemBase编号: 360551
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)Cc2ncccc2)C[C@H]([C@H](CNC(=O)c2c(C)cccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccccc1C)C(=O)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-15-6-2-3-8-18(15)21(27)23-13-16-9-11-24(14-19(16)25)20(26)12-17-7-4-5-10-22-17/h2-8,10,16,19,25H,9,11-14H2,1H3,(H,23,27)/t16-,19+/m0/s1
• InChIKey: JRBOVIZNIZICSK-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl]methyl}-2-methylbenzamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl]methyl}-2-methylbenzamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(pyridin-2-ylacetyl)piperidin-4-yl]methyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.455849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.21722
• LogD (pH = 7.4): 1.244101
• Log P: 1.2444556
• 摩尔折射率: 103.0703 cm^3
• 极化性: 39.456707 Å^3
• 极化表面积: 82.53 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: 0.54
• LOG S: -1.04
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5