1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 579533
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CN1CCCC1
• InChI: InChI=1S/C20H27N5O/c26-19(16-23-10-3-4-11-23)24-12-5-6-17(14-24)20-22-9-13-25(20)15-18-7-1-2-8-21-18/h1-2,7-9,13,17H,3-6,10-12,14-16H2
• InChIKey: VWJZKNJXYQAUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 2-({2-[1-(pyrrolidin-1-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2193556
• LogD (pH = 7.4): 0.25351077
• Log P: 0.95651275
• 摩尔折射率: 101.0972 cm^3
• 极化性: 39.13221 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.24
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5