2,4-dimethyl-N-(4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 769762
• 分子式: C29H36N6O
• 平均质量: 484.63574
• 单一同位素质量: 484.2950598
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CCN(c4ncccn4)CCC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C29H36N6O/c1-22-5-10-27(23(2)21-22)28(36)32-24-6-8-25(9-7-24)34-17-11-26(12-18-34)33-15-4-16-35(20-19-33)29-30-13-3-14-31-29/h3,5-10,13-14,21,26H,4,11-12,15-20H2,1-2H3,(H,32,36)
• InChIKey: PLGQBMIOTNALLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 2,4-dimethyl-N-(4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)benzamide
• 别名: 2,4-dimethyl-N-(4-{4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.943506
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5986367
• LogD (pH = 7.4): 3.21528
• Log P: 4.7802987
• 摩尔折射率: 149.5779 cm^3
• 极化性: 55.04158 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -7.12
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5