N,N-dimethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-2-carboxamide

• ChemBase编号: 637576
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1c(C(=O)N(C)C)cccc1c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(n1)c1cccc(c1)C(N1CCCC1)C)C
• InChI: InChI=1S/C20H25N3O/c1-15(23-12-4-5-13-23)16-8-6-9-17(14-16)18-10-7-11-19(21-18)20(24)22(2)3/h6-11,14-15H,4-5,12-13H2,1-3H3
• InChIKey: SBRYVVAZOFMDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-2-carboxamide
• 别名: N,N-dimethyl-6-[3-(1-pyrrolidin-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): -0.16574013
• LogD (pH = 7.4): 1.0632222
• Log P: 3.2362611
• 摩尔折射率: 97.6676 cm^3
• 极化性: 38.793564 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: 1.78
• LOG S: -3.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4