1-(3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 491621
• 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)c2cc(C(=O)C)ccc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25N3O2/c1-15(25)18-3-2-4-19(13-18)21(26)23-10-7-17(8-11-23)20-22-9-12-24(20)14-16-5-6-16/h2-4,9,12-13,16-17H,5-8,10-11,14H2,1H3
• InChIKey: LXLGWIJKTYHFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[3-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.883425
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4270838
• LogD (pH = 7.4): 2.0769186
• Log P: 2.107436
• 摩尔折射率: 101.363 cm^3
• 极化性: 38.33726 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: 1.2
• LOG S: -2.79
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5