N-methyl-4-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 787604
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H25N5O/c1-14-20-9-12-22(14)11-7-16-5-3-4-10-23(16)18(24)15-6-8-21-17(13-15)19-2/h6,8-9,12-13,16H,3-5,7,10-11H2,1-2H3,(H,19,21)
• InChIKey: GTROANZMVPSSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-4-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-methyl-4-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02002907
• LogD (pH = 7.4): 0.8747065
• Log P: 1.1208861
• 摩尔折射率: 96.339 cm^3
• 极化性: 35.58157 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5