N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-4-phenylpyridine-3-carboxamide

• ChemBase编号: 580493
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)c(c2ccccc2)ccnc1C
• Canonical SMILES: CN(CCN(C(=O)c1c(C)nccc1c1ccccc1)CC1CCCO1)C
• InChI: InChI=1S/C22H29N3O2/c1-17-21(20(11-12-23-17)18-8-5-4-6-9-18)22(26)25(14-13-24(2)3)16-19-10-7-15-27-19/h4-6,8-9,11-12,19H,7,10,13-16H2,1-3H3
• InChIKey: FRIDRPYQRFMSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-4-phenylpyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-methyl-4-phenyl-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69048005
• LogD (pH = 7.4): 1.1690211
• Log P: 2.2693949
• 摩尔折射率: 108.7744 cm^3
• 极化性: 43.066322 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7