4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidine

• ChemBase编号: 787289
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C23H30N4O/c28-23(20-5-7-21(8-6-20)25-12-1-2-13-25)26-14-9-19(10-15-26)22-24-11-16-27(22)17-18-3-4-18/h5-8,11,16,18-19H,1-4,9-10,12-15,17H2
• InChIKey: RJKNMTUVPMDACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(1-pyrrolidinyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.377677
• LogD (pH = 7.4): 3.0330412
• Log P: 3.0636299
• 摩尔折射率: 112.9298 cm^3
• 极化性: 42.37796 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: 1.98
• LOG S: -3.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5