1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(piperazin-1-yl)propan-1-one

• ChemBase编号: 381234
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(CCN(C(=O)CCN2CCNCC2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CCN1CCNCC1
• InChI: InChI=1S/C20H29N3O2/c1-17(24)20(18-5-3-2-4-6-18)8-13-23(14-9-20)19(25)7-12-22-15-10-21-11-16-22/h2-6,21H,7-16H2,1H3
• InChIKey: WUIIJIGSKSDTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(piperazin-1-yl)propan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(piperazin-1-yl)propan-1-one
• 别名: 1-{4-phenyl-1-[3-(1-piperazinyl)propanoyl]-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0471773
• LogD (pH = 7.4): -0.72390133
• Log P: 1.1022011
• 摩尔折射率: 99.6721 cm^3
• 极化性: 38.98563 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5