3-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 476722
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(CC(Cc2cc(C(=O)N)ccc2)CC1)C(CO)CO
• Canonical SMILES: OCC(N1CCC(C1)Cc1cccc(c1)C(=O)N)CO
• InChI: InChI=1S/C15H22N2O3/c16-15(20)13-3-1-2-11(7-13)6-12-4-5-17(8-12)14(9-18)10-19/h1-3,7,12,14,18-19H,4-6,8-10H2,(H2,16,20)
• InChIKey: KLMMQGWJDBUUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-pyrrolidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.366758
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1846976
• LogD (pH = 7.4): -1.6481649
• Log P: 0.069515735
• 摩尔折射率: 78.0299 cm^3
• 极化性: 29.85999 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.26
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6