N-(1-cycloheptylpiperidin-3-yl)-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 503468
• 分子式: C22H31FN2O
• 平均质量: 358.4927432
• 单一同位素质量: 358.24204184
• SMILES: C1(C(=O)NC2CN(C3CCCCCC3)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C22H31FN2O/c23-18-11-9-17(10-12-18)22(13-14-22)21(26)24-19-6-5-15-25(16-19)20-7-3-1-2-4-8-20/h9-12,19-20H,1-8,13-16H2,(H,24,26)
• InChIKey: CXTIWQNMNTUSMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.059466
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1817707
• LogD (pH = 7.4): 2.5546606
• Log P: 4.5337524
• 摩尔折射率: 102.4197 cm^3
• 极化性: 39.98731 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.69
• LOG S: -4.79
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4