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

• ChemBase编号: 397148
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2c(C(=O)C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25N3O2/c1-15(25)18-6-2-3-7-19(18)21(26)24-11-4-5-17(14-24)20-22-10-12-23(20)13-16-8-9-16/h2-3,6-7,10,12,16-17H,4-5,8-9,11,13-14H2,1H3
• InChIKey: AUWZGZTXJGDDPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.479806
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5967063
• LogD (pH = 7.4): 2.23456
• Log P: 2.2633433
• 摩尔折射率: 101.209 cm^3
• 极化性: 38.339634 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: 0.42
• LOG S: -2.12
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5