4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5-methylpyridin-3-yl)benzamide

• ChemBase编号: 318784
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(Nc1cc(cnc1)C)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)C(=O)Nc1cncc(c1)C
• InChI: InChI=1S/C18H21N3O2/c1-13-8-16(10-19-9-13)20-18(23)15-4-2-14(3-5-15)11-21-7-6-17(22)12-21/h2-5,8-10,17,22H,6-7,11-12H2,1H3,(H,20,23)/t17-/m0/s1
• InChIKey: CIDUXDZYIUQUDR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5-methylpyridin-3-yl)benzamide
• IUPAC传统名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5-methylpyridin-3-yl)benzamide
• 别名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5-methylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.859269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3801622
• LogD (pH = 7.4): 0.4516978
• Log P: 1.5603762
• 摩尔折射率: 91.8774 cm^3
• 极化性: 34.422245 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.69
• LOG S: -2.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4