4-(pyridin-3-ylmethoxy)-N-(trimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 699988
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H25N5O2/c1-13-17(14(2)22(3)21-13)20-18(24)23-9-6-16(7-10-23)25-12-15-5-4-8-19-11-15/h4-5,8,11,16H,6-7,9-10,12H2,1-3H3,(H,20,24)
• InChIKey: CHECADOXVWURNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-ylmethoxy)-N-(trimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(pyridin-3-ylmethoxy)-N-(trimethylpyrazol-4-yl)piperidine-1-carboxamide
• 别名: 4-(pyridin-3-ylmethoxy)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.311428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4906567
• LogD (pH = 7.4): 0.5506559
• Log P: 0.5515411
• 摩尔折射率: 108.9669 cm^3
• 极化性: 36.318687 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.95
• LOG S: -1.22
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4