4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine

• ChemBase编号: 816350
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(c3ncc[nH]3)ccc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H25N5O/c28-22(19-3-1-2-18(14-19)20-23-8-9-24-20)26-11-6-17(7-12-26)21-25-10-13-27(21)15-16-4-5-16/h1-3,8-10,13-14,16-17H,4-7,11-12,15H2,(H,23,24)
• InChIKey: SVAPTABRXFUHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine

理论计算性质

JChem

• 摩尔折射率: 119.0166 cm^3
• 极化性: 41.681396 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.624126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1114224
• LogD (pH = 7.4): 2.3970675
• Log P: 2.4560888

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.14