N,N-dimethyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridine-2-carboxamide

• ChemBase编号: 729183
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1c(C(=O)N(C)C)cccc1c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CN(C(=O)c1cccc(n1)c1ccc(cc1)C(N1CCCCC1)C)C
• InChI: InChI=1S/C21H27N3O/c1-16(24-14-5-4-6-15-24)17-10-12-18(13-11-17)19-8-7-9-20(22-19)21(25)23(2)3/h7-13,16H,4-6,14-15H2,1-3H3
• InChIKey: USZNTJUHRYMWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridine-2-carboxamide
• 别名: N,N-dimethyl-6-[4-(1-piperidin-1-ylethyl)phenyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26352906
• LogD (pH = 7.4): 1.4318538
• Log P: 3.6808298
• 摩尔折射率: 102.2686 cm^3
• 极化性: 40.639786 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.66
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4