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

• ChemBase编号: 506784
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cn2cncc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)Cn1cncc1
• InChI: InChI=1S/C19H22N6O/c26-18(14-23-11-7-20-15-23)24-9-4-16(5-10-24)19-22-8-12-25(19)13-17-3-1-2-6-21-17/h1-3,6-8,11-12,15-16H,4-5,9-10,13-14H2
• InChIKey: HEOQJNLOIZXLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 2-({2-[1-(1H-imidazol-1-ylacetyl)-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): -0.9948736
• LogD (pH = 7.4): 0.19481218
• Log P: 0.2830902
• 摩尔折射率: 97.6316 cm^3
• 极化性: 37.382915 Å^3
• 极化表面积: 68.84 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: -0.13
• LOG S: -1.65
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5