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

• ChemBase编号: 357272
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(N2CCN(C3CCN(c4ccc(C(=O)N(C)C)cc4)CC3)CCC2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCCN(CC1)c1ncccn1)N(C)C
• InChI: InChI=1S/C23H32N6O/c1-26(2)22(30)19-5-7-20(8-6-19)28-15-9-21(10-16-28)27-13-4-14-29(18-17-27)23-24-11-3-12-25-23/h3,5-8,11-12,21H,4,9-10,13-18H2,1-2H3
• InChIKey: IIUBKNRKKUSCQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.200689
• LogD (pH = 7.4): 0.42778614
• Log P: 1.9595634
• 摩尔折射率: 122.8338 cm^3
• 极化性: 45.410275 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -4.01
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4