N-butyl-N-methyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 481137
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(CCCC)C)cc1
• Canonical SMILES: CCCCN(c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C21H31N5O/c1-3-4-13-24(2)20-10-9-18(17-22-20)21(27)26-15-6-5-8-19(26)11-16-25-14-7-12-23-25/h7,9-10,12,14,17,19H,3-6,8,11,13,15-16H2,1-2H3
• InChIKey: BUPQNUUWIXUBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-butyl-N-methyl-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-butyl-N-methyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.185964
• LogD (pH = 7.4): 3.2783158
• Log P: 3.2796402
• 摩尔折射率: 121.0586 cm^3
• 极化性: 41.173084 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.51
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8