2-{4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 711929
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1CCC(N2CC(Cn3cncc3)CCC2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H27N5O/c26-20(19-5-1-2-8-22-19)24-11-6-18(7-12-24)25-10-3-4-17(15-25)14-23-13-9-21-16-23/h1-2,5,8-9,13,16-18H,3-4,6-7,10-12,14-15H2
• InChIKey: WKIMDIJZDIWWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• 别名: 3-(1H-imidazol-1-ylmethyl)-1'-(pyridin-2-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9399297
• LogD (pH = 7.4): -1.4295684
• Log P: 0.8834683
• 摩尔折射率: 101.9437 cm^3
• 极化性: 38.922657 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.15
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4