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

• ChemBase编号: 786140
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H28N4O2/c23-17-5-2-7-21(14-17)15-18(24)22-9-3-8-20(10-11-22)13-16-4-1-6-19-12-16/h1,4,6,12,17,23H,2-3,5,7-11,13-15H2
• InChIKey: FGYXRUDKNKWOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{2-oxo-2-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]ethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0492153
• LogD (pH = 7.4): -1.0622575
• Log P: -0.50209516
• 摩尔折射率: 94.563 cm^3
• 极化性: 36.790344 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -1.61
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4