3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine

• ChemBase编号: 377972
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C23H30N4O/c28-23(20-7-1-2-8-21(20)25-12-3-4-13-25)27-14-5-6-19(17-27)22-24-11-15-26(22)16-18-9-10-18/h1-2,7-8,11,15,18-19H,3-6,9-10,12-14,16-17H2
• InChIKey: HLTXADXOQRDJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2-pyrrolidin-1-ylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.552421
• LogD (pH = 7.4): 3.1907477
• Log P: 3.2195373
• 摩尔折射率: 112.7758 cm^3
• 极化性: 42.37984 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.53
• LOG S: -3.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5