4-(4-chlorophenyl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 654556
• 分子式: C22H28ClN3O
• 平均质量: 385.93022
• 单一同位素质量: 385.19209021
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1)CC1CC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H28ClN3O/c23-20-8-6-17(7-9-20)2-1-3-21(27)25-13-10-19(11-14-25)22-24-12-15-26(22)16-18-4-5-18/h6-9,12,15,18-19H,1-5,10-11,13-14,16H2
• InChIKey: RJUOLXFDRQMERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 1-[4-(4-chlorophenyl)butanoyl]-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3427837
• LogD (pH = 7.4): 3.9926183
• Log P: 4.0231357
• 摩尔折射率: 109.0184 cm^3
• 极化性: 42.205673 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7