3-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 460006
• 分子式: C19H28ClN3O
• 平均质量: 349.89812
• 单一同位素质量: 349.19209021
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C19H28ClN3O/c1-21-10-8-17(9-11-21)22-12-14-23(15-13-22)19(24)7-6-16-4-2-3-5-18(16)20/h2-5,17H,6-15H2,1H3
• InChIKey: XBWUIHRJBCUWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(2-chlorophenyl)propanoyl]-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8066804
• LogD (pH = 7.4): 0.42948988
• Log P: 2.1739426
• 摩尔折射率: 99.8882 cm^3
• 极化性: 38.934402 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: 3.03
• LOG S: -4.34
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4