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

• ChemBase编号: 545606
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CN2CCCC2)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)CN1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-15-6-2-3-7-17(15)20(26)21-12-16-8-11-23(13-18(16)24)19(25)14-22-9-4-5-10-22/h2-3,6-7,16,18,24H,4-5,8-14H2,1H3,(H,21,26)/t16-,18+/m0/s1
• InChIKey: MBXHPKZKLRSXIY-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7695202
• LogD (pH = 7.4): -0.03155883
• Log P: 0.53923386
• 摩尔折射率: 101.8473 cm^3
• 极化性: 38.9289 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: 1.01
• LOG S: -2.68
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5