N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 442288
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C(=O)(N1CCN(c2nc(ccc2)C)CC1)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C22H29N5O/c1-17-7-5-10-21(23-17)26-13-15-27(16-14-26)22(28)24-19-8-6-9-20(18(19)2)25-11-3-4-12-25/h5-10H,3-4,11-16H2,1-2H3,(H,24,28)
• InChIKey: HZGAJXSQRHOKBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• 别名: 4-(6-methylpyridin-2-yl)-N-(2-methyl-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.482921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0331337
• LogD (pH = 7.4): 3.3922267
• Log P: 3.5984206
• 摩尔折射率: 115.6986 cm^3
• 极化性: 42.280514 Å^3
• 极化表面积: 51.71 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: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.23
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3