1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 719882
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: C1(C(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)(CC1)C(=O)N
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H27ClN4O2/c21-15-3-1-4-16(13-15)23-9-11-24(12-10-23)17-5-2-8-25(14-17)19(27)20(6-7-20)18(22)26/h1,3-4,13,17H,2,5-12,14H2,(H2,22,26)
• InChIKey: ISGLBAOUZLBTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.159058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06853762
• LogD (pH = 7.4): 1.5855563
• Log P: 1.9641179
• 摩尔折射率: 106.2826 cm^3
• 极化性: 40.895393 Å^3
• 极化表面积: 69.88 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: 1
• Log P: 1.55
• LOG S: -2.27
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4