1-(2-methylphenyl)-4-[3-(piperidin-3-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 782483
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H31N3O/c1-19-7-2-3-11-23(19)26-13-6-14-27(16-15-26)24(28)21-9-4-8-20(17-21)22-10-5-12-25-18-22/h2-4,7-9,11,17,22,25H,5-6,10,12-16,18H2,1H3
• InChIKey: PZYIGPUSAIMWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[3-(piperidin-3-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylphenyl)-4-[3-(piperidin-3-yl)benzoyl]-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-(3-piperidin-3-ylbenzoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42319906
• LogD (pH = 7.4): 1.2913198
• Log P: 3.7658777
• 摩尔折射率: 116.729 cm^3
• 极化性: 44.084667 Å^3
• 极化表面积: 35.58 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: 2.88
• LOG S: -4.41
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3