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

• ChemBase编号: 864771
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cc(ncc2)OC)CCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H23N5O2/c1-28-19-13-17(6-9-23-19)21(27)26-11-2-3-18(15-26)20-24-10-12-25(20)14-16-4-7-22-8-5-16/h4-10,12-13,18H,2-3,11,14-15H2,1H3
• InChIKey: CRNWUNMQEGWWTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7353507
• LogD (pH = 7.4): 1.6193521
• Log P: 1.6510332
• 摩尔折射率: 105.9397 cm^3
• 极化性: 40.13343 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.42
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5