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

• ChemBase编号: 739337
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(C(=O)C)CC(CN(C2CCN(c3cc(Cl)ccc3)CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H26ClN3O2/c1-14(23)21-9-10-22(13-18(24)12-21)16-5-7-20(8-6-16)17-4-2-3-15(19)11-17/h2-4,11,16,18,24H,5-10,12-13H2,1H3
• InChIKey: FRSZEXQHHAPPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(3-chlorophenyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[1-(3-chlorophenyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[1-(3-chlorophenyl)-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): -1.5837929
• LogD (pH = 7.4): 0.18656248
• Log P: 1.1558194
• 摩尔折射率: 97.0263 cm^3
• 极化性: 37.34039 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: 2.02
• LOG S: -3.49
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2