1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 561246
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2CCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)CN1CCCC1
• InChI: InChI=1S/C20H27N5O/c26-19(16-23-9-1-2-10-23)24-11-5-18(6-12-24)20-22-8-13-25(20)15-17-4-3-7-21-14-17/h3-4,7-8,13-14,18H,1-2,5-6,9-12,15-16H2
• InChIKey: HHWKSIAYOCPJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-({2-[1-(1-pyrrolidinylacetyl)-4-piperidinyl]-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): -2.632296
• LogD (pH = 7.4): -0.06483288
• Log P: 0.7191334
• 摩尔折射率: 101.7734 cm^3
• 极化性: 39.13142 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: 0.84
• LOG S: -1.2
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5