4-(1-butyl-1H-imidazol-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 569256
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCC)CC1)N[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)N[C@@H](c1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-3-4-12-25-15-11-23-20(25)18-9-13-26(14-10-18)21(27)24-16(2)17-5-7-19(22)8-6-17/h5-8,11,15-16,18H,3-4,9-10,12-14H2,1-2H3,(H,24,27)/t16-/m1/s1
• InChIKey: VGIHLMCWHDOZPN-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-butyl-1H-imidazol-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(1-butylimidazol-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.306412
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7313833
• LogD (pH = 7.4): 3.382157
• Log P: 3.4128163
• 摩尔折射率: 105.0425 cm^3
• 极化性: 40.02442 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6