N-cyclopentyl-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 764159
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)NC2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)NC1CCCC1
• InChI: InChI=1S/C18H28N4O/c23-18(20-16-5-1-2-6-16)22-10-3-4-15(13-22)17-19-9-11-21(17)12-14-7-8-14/h9,11,14-16H,1-8,10,12-13H2,(H,20,23)
• InChIKey: SSQYJHLGJAMQBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.289411
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.429723
• LogD (pH = 7.4): 2.0675714
• Log P: 2.0963538
• 摩尔折射率: 90.1223 cm^3
• 极化性: 34.843933 Å^3
• 极化表面积: 50.16 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: 2.38
• LOG S: -3.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4