4-[(2-methylphenyl)methyl]-1-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 738833
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H33N3O2/c1-21-7-3-4-8-24(21)20-29-18-17-28(16-13-25(29)30)26(31)23-11-9-22(10-12-23)19-27-14-5-2-6-15-27/h3-4,7-12H,2,5-6,13-20H2,1H3
• InChIKey: VOWHZHHXUQTZJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-[4-(1-piperidinylmethyl)benzoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31277627
• LogD (pH = 7.4): 1.9312725
• Log P: 3.4847763
• 摩尔折射率: 125.6989 cm^3
• 极化性: 47.894638 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5