1-{4-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 629728
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)C)CC(CN(C2CCN(c3cc4c(OCO4)cc3)CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H27N3O4/c1-14(23)21-8-9-22(12-17(24)11-21)15-4-6-20(7-5-15)16-2-3-18-19(10-16)26-13-25-18/h2-3,10,15,17,24H,4-9,11-13H2,1H3
• InChIKey: LWQCMZZFHSQQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[1-(1,3-benzodioxol-5-yl)-4-piperidinyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5678933
• LogD (pH = 7.4): -0.7957209
• Log P: 0.17500824
• 摩尔折射率: 97.9884 cm^3
• 极化性: 37.95496 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.76
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 2