1-cyclopropyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase编号: 566645
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(CC(C(=O)N2CCN(c3c(C)cccc3)CCC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H29N3O2/c1-16-5-2-3-6-19(16)22-11-4-12-23(14-13-22)21(26)17-7-10-20(25)24(15-17)18-8-9-18/h2-3,5-6,17-18H,4,7-15H2,1H3
• InChIKey: SZFWRBVMJYTGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopropyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.757953
• LogD (pH = 7.4): 1.8830298
• Log P: 1.8848823
• 摩尔折射率: 103.1235 cm^3
• 极化性: 39.246082 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.77
• LOG S: -2.66
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3