3-chloro-N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 591282
• 分子式: C15H18ClN3OS
• 平均质量: 323.84092
• 单一同位素质量: 323.08591089
• SMILES: C(=O)(c1c(Cl)cncc1)N(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccncc1Cl)Cc1cscc1)C
• InChI: InChI=1S/C15H18ClN3OS/c1-18(2)6-7-19(10-12-4-8-21-11-12)15(20)13-3-5-17-9-14(13)16/h3-5,8-9,11H,6-7,10H2,1-2H3
• InChIKey: VHHWAHBSSLBUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)pyridine-4-carboxamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-N-(3-thienylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67278755
• LogD (pH = 7.4): 1.0827541
• Log P: 2.18117
• 摩尔折射率: 87.3152 cm^3
• 极化性: 33.161503 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.79
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6