3-{4-[(2,2-diphenylcyclopropyl)methyl]piperazin-1-yl}propanamide

• ChemBase编号: 318507
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C1(C(C1)CN1CCN(CCC(=O)N)CC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)CC1CC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c24-22(27)11-12-25-13-15-26(16-14-25)18-21-17-23(21,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21H,11-18H2,(H2,24,27)
• InChIKey: SRCFMKDOMFFZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2,2-diphenylcyclopropyl)methyl]piperazin-1-yl}propanamide
• IUPAC传统名: 3-{4-[(2,2-diphenylcyclopropyl)methyl]piperazin-1-yl}propanamide
• 别名: 3-{4-[(2,2-diphenylcyclopropyl)methyl]piperazin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.431334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6648056
• LogD (pH = 7.4): 0.8886614
• Log P: 2.5805938
• 摩尔折射率: 120.2945 cm^3
• 极化性: 42.937534 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.11
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 7