N,2-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-phenylpyridine-3-carboxamide

• ChemBase编号: 670973
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(c1c(c2ccccc2)ccnc1C)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1c(C)nccc1c1ccccc1)C
• InChI: InChI=1S/C19H23N3O/c1-14-18(19(23)22(3)16-10-12-21(2)13-16)17(9-11-20-14)15-7-5-4-6-8-15/h4-9,11,16H,10,12-13H2,1-3H3
• InChIKey: IDTCFMBCXWVOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-phenylpyridine-3-carboxamide
• 别名: N,2-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-phenylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.94005555
• LogD (pH = 7.4): 0.9014333
• Log P: 1.7990078
• 摩尔折射率: 93.0863 cm^3
• 极化性: 36.867523 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.74
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3