4-methyl-1-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one

• ChemBase编号: 515105
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c(N2CCC(N3CCC(=O)N(CC3)C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)N1CCC(=O)N(CC1)C
• InChI: InChI=1S/C22H29N5O/c1-17-16-20(24-22(23-17)18-6-4-3-5-7-18)27-11-8-19(9-12-27)26-13-10-21(28)25(2)14-15-26/h3-7,16,19H,8-15H2,1-2H3
• InChIKey: JCWVKJVQSWMDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one
• 别名: 4-methyl-1-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2738863
• LogD (pH = 7.4): 1.0572448
• Log P: 2.6824276
• 摩尔折射率: 123.3487 cm^3
• 极化性: 43.252243 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.85
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3