3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 579482
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)NCCc2ccccc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H34N4O2/c1-24-14-16-25(17-15-24)21(27)10-9-20-8-5-13-26(18-20)22(28)23-12-11-19-6-3-2-4-7-19/h2-4,6-7,20H,5,8-18H2,1H3,(H,23,28)
• InChIKey: PEEFDKCJJFJJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2-phenylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.389573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.027086562
• LogD (pH = 7.4): 1.4292718
• Log P: 1.5920923
• 摩尔折射率: 112.347 cm^3
• 极化性: 43.4141 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.17
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6