3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 843013
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)NCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H25FN4O/c21-18-7-5-15(6-8-18)12-23-20(26)25-10-1-2-17(14-25)19-22-9-11-24(19)13-16-3-4-16/h5-9,11,16-17H,1-4,10,12-14H2,(H,23,26)
• InChIKey: ZKAKUZFNJACBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(4-fluorobenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.448787
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9421968
• LogD (pH = 7.4): 2.5800445
• Log P: 2.608827
• 摩尔折射率: 98.5381 cm^3
• 极化性: 37.46506 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5