4-(hydroxymethyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 573291
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C(=O)(c1nccc(c1)CO)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1nccc(c1)CO
• InChI: InChI=1S/C15H23N3O3/c1-21-7-6-18-5-3-13(10-18)9-17-15(20)14-8-12(11-19)2-4-16-14/h2,4,8,13,19H,3,5-7,9-11H2,1H3,(H,17,20)
• InChIKey: KLHBZSFMQWQHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide
• 别名: 4-(hydroxymethyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.221642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.640778
• LogD (pH = 7.4): -1.9891161
• Log P: -0.51419026
• 摩尔折射率: 80.9329 cm^3
• 极化性: 30.966267 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.23
• LOG S: -1.6
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7