1-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 613149
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25N3O2/c1-15(25)18-4-2-3-5-19(18)21(26)23-11-8-17(9-12-23)20-22-10-13-24(20)14-16-6-7-16/h2-5,10,13,16-17H,6-9,11-12,14H2,1H3
• InChIKey: VNXJDTFXHSBQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.479952
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4270838
• LogD (pH = 7.4): 2.0769184
• Log P: 2.107436
• 摩尔折射率: 101.363 cm^3
• 极化性: 38.33973 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.08
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5