methyl 2-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 764083
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(C(=O)N2CCN(c3c(C)cccc3)CCC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H29N3O3/c1-16-8-3-4-9-17(16)21-11-7-12-22(15-14-21)19(24)18-10-5-6-13-23(18)20(25)26-2/h3-4,8-9,18H,5-7,10-15H2,1-2H3
• InChIKey: RMDWSFPLIILMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.974812
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4017787
• LogD (pH = 7.4): 2.5268388
• Log P: 2.528691
• 摩尔折射率: 101.9256 cm^3
• 极化性: 38.834324 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.55
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3