1-{3-[4-(3-methylphenyl)piperazin-1-yl]propanamido}cyclopentane-1-carboxamide

• ChemBase编号: 844426
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NC2(C(=O)N)CCCC2)CC1
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)N)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-16-5-4-6-17(15-16)24-13-11-23(12-14-24)10-7-18(25)22-20(19(21)26)8-2-3-9-20/h4-6,15H,2-3,7-14H2,1H3,(H2,21,26)(H,22,25)
• InChIKey: VMOQAVCXXWWILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-methylphenyl)piperazin-1-yl]propanamido}cyclopentane-1-carboxamide
• IUPAC传统名: 1-{3-[4-(3-methylphenyl)piperazin-1-yl]propanamido}cyclopentane-1-carboxamide
• 别名: 1-({3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}amino)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.690573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67764354
• LogD (pH = 7.4): 1.0903971
• Log P: 1.8274498
• 摩尔折射率: 103.4406 cm^3
• 极化性: 39.65999 Å^3
• 极化表面积: 78.67 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: 2
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6