1-[4-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 854472
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CCN(CC1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-16(24)22-9-7-18(8-10-22)20(26)23-12-11-21(14-19(25)15-23)13-17-5-3-2-4-6-17/h2-6,18-19,25H,7-15H2,1H3
• InChIKey: GTPKSGYBBDXOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-[(1-acetyl-4-piperidinyl)carbonyl]-4-benzyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0351555
• LogD (pH = 7.4): -0.35366052
• Log P: 0.07184172
• 摩尔折射率: 100.882 cm^3
• 极化性: 39.21715 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.31
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3