N-{[(3S,4S)-3-hydroxy-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}-2-methylbenzamide

• ChemBase编号: 561420
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1C[C@H]([C@H](CNC(=O)c2c(C)cccc2)CC1)O)c1n(ccc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccccc1C)C(=O)c1cccn1C
• InChI: InChI=1S/C20H25N3O3/c1-14-6-3-4-7-16(14)19(25)21-12-15-9-11-23(13-18(15)24)20(26)17-8-5-10-22(17)2/h3-8,10,15,18,24H,9,11-13H2,1-2H3,(H,21,25)/t15-,18+/m0/s1
• InChIKey: MVCMXXCTPSTBNM-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}-2-methylbenzamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]methyl}-2-methylbenzamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}methyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.455271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3196732
• LogD (pH = 7.4): 1.3196735
• Log P: 1.3196737
• 摩尔折射率: 101.0808 cm^3
• 极化性: 37.77828 Å^3
• 极化表面积: 74.57 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: 3
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.8
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4