N-(3-hydroxypropyl)-2-(methylamino)-N-(naphthalen-1-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 362848
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(N(Cc1c2c(ccc1)cccc2)CCCO)c1cc(ncc1)NC
• Canonical SMILES: OCCCN(C(=O)c1ccnc(c1)NC)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-22-20-14-17(10-11-23-20)21(26)24(12-5-13-25)15-18-8-4-7-16-6-2-3-9-19(16)18/h2-4,6-11,14,25H,5,12-13,15H2,1H3,(H,22,23)
• InChIKey: PUTJXCVHSODWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-(methylamino)-N-(naphthalen-1-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-(methylamino)-N-(naphthalen-1-ylmethyl)pyridine-4-carboxamide
• 别名: N-(3-hydroxypropyl)-2-(methylamino)-N-(1-naphthylmethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1170857
• LogD (pH = 7.4): 2.203381
• Log P: 2.2046092
• 摩尔折射率: 105.5007 cm^3
• 极化性: 40.342026 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.85
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7