2-(3-hydroxypiperidin-1-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 728425
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H29N3O2/c1-16-6-2-3-8-18(16)21-10-5-11-22(13-12-21)19(24)15-20-9-4-7-17(23)14-20/h2-3,6,8,17,23H,4-5,7,9-15H2,1H3
• InChIKey: LKRRNCMIOXPCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63310015
• LogD (pH = 7.4): 1.0891429
• Log P: 1.3956457
• 摩尔折射率: 97.647 cm^3
• 极化性: 37.227932 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 1.81
• LOG S: -3.16
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3