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

• ChemBase编号: 372798
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-2-20-14-18(7-10-24-20)22(28)27-12-3-4-19(16-27)21-25-11-13-26(21)15-17-5-8-23-9-6-17/h5-11,13-14,19H,2-4,12,15-16H2,1H3
• InChIKey: DTSNJVIODUPKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-ethyl-4-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-ethyl-4-({3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.120399
• LogD (pH = 7.4): 2.0143435
• Log P: 2.0461528
• 摩尔折射率: 108.3814 cm^3
• 极化性: 41.208694 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: 0.64
• LOG S: -1.18
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5