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

• ChemBase编号: 542146
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C(=O)(N1CCN(C2CCN(c3c(C)cccc3)CC2)CCC1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H33N3O/c1-18-6-2-3-9-21(18)24-14-10-20(11-15-24)23-12-5-13-25(17-16-23)22(26)19-7-4-8-19/h2-3,6,9,19-20H,4-5,7-8,10-17H2,1H3
• InChIKey: QGRFNXWRKHLFMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0061786636
• LogD (pH = 7.4): 1.7310046
• Log P: 2.9798558
• 摩尔折射率: 108.1658 cm^3
• 极化性: 41.4154 Å^3
• 极化表面积: 26.79 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: 2.94
• LOG S: -4.3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3