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

• ChemBase编号: 438235
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C1CCN(CC1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-16(23)21-9-7-18(8-10-21)22-12-11-20(14-19(24)15-22)13-17-5-3-2-4-6-17/h2-6,18-19,24H,7-15H2,1H3
• InChIKey: ZWBKVHGUCOWMQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.515128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0306354
• LogD (pH = 7.4): -1.4209439
• Log P: 0.3851277
• 摩尔折射率: 96.3356 cm^3
• 极化性: 37.690296 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.36
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3