N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-methylpiperazine-2-carboxamide

• ChemBase编号: 792069
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C1(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)NCCN(C1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)C1NCCN(C1)C
• InChI: InChI=1S/C19H29N3O2/c1-22-12-11-20-17(13-22)18(23)21-14-19(9-3-4-10-19)15-5-7-16(24-2)8-6-15/h5-8,17,20H,3-4,9-14H2,1-2H3,(H,21,23)
• InChIKey: HESULOLTBUVAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-methylpiperazine-2-carboxamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-methylpiperazine-2-carboxamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-methyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.562974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1240557
• LogD (pH = 7.4): 0.6025886
• Log P: 1.7847623
• 摩尔折射率: 95.3926 cm^3
• 极化性: 37.74743 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.53
• LOG S: -1.13
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4