1-{4-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 656097
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C(=O)C)CC(CN(C2CCN(c3cc(c(cc3)C)Cl)CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C1CCN(CC1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H28ClN3O2/c1-14-3-4-17(11-19(14)20)21-7-5-16(6-8-21)23-10-9-22(15(2)24)12-18(25)13-23/h3-4,11,16,18,25H,5-10,12-13H2,1-2H3
• InChIKey: HTCZJQNVUICJQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0830158
• LogD (pH = 7.4): 0.6865458
• Log P: 1.6692408
• 摩尔折射率: 102.0675 cm^3
• 极化性: 39.10125 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.99
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2