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

• ChemBase编号: 824277
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)c2c(ccnc2)C)CCC1
• Canonical SMILES: Cc1ccncc1C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-16-6-8-23-13-19(16)21(27)26-10-3-5-18(15-26)20-24-9-11-25(20)14-17-4-2-7-22-12-17/h2,4,6-9,11-13,18H,3,5,10,14-15H2,1H3
• InChIKey: ATRATVFXSDIWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 4-methyl-3-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 4-methyl-3-({3-[1-(pyridin-3-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): 0.86635906
• LogD (pH = 7.4): 1.6978128
• Log P: 1.7276683
• 摩尔折射率: 104.2042 cm^3
• 极化性: 39.36921 Å^3
• 极化表面积: 63.91 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: 0.2
• LOG S: -2.02
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4