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

• ChemBase编号: 788267
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(ncc2)CC)CC1)Cc1ccncc1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-2-20-15-19(5-10-24-20)22(28)26-12-6-18(7-13-26)21-25-11-14-27(21)16-17-3-8-23-9-4-17/h3-5,8-11,14-15,18H,2,6-7,12-13,16H2,1H3
• InChIKey: PARVCMCLQIUFAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95044243
• LogD (pH = 7.4): 1.8568292
• Log P: 1.8902454
• 摩尔折射率: 108.5354 cm^3
• 极化性: 41.20879 Å^3
• 极化表面积: 63.91 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: 0.59
• LOG S: -1.14
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5