1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(1-methylpiperidin-2-yl)ethan-1-one

• ChemBase编号: 612300
• 分子式: C19H28ClN3O
• 平均质量: 349.89812
• 单一同位素质量: 349.19209021
• SMILES: C(=O)(CC1N(C)CCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)CC1CCCCN1C
• InChI: InChI=1S/C19H28ClN3O/c1-21-9-3-2-4-18(21)14-19(24)23-12-10-22(11-13-23)15-16-5-7-17(20)8-6-16/h5-8,18H,2-4,9-15H2,1H3
• InChIKey: NVPIUDSKEKZQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(1-methylpiperidin-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(1-methylpiperidin-2-yl)ethanone
• 别名: 1-(4-chlorobenzyl)-4-[(1-methyl-2-piperidinyl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4190904
• LogD (pH = 7.4): 0.68435997
• Log P: 2.6313455
• 摩尔折射率: 99.6674 cm^3
• 极化性: 38.9295 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.11
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4