1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 536193
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)C2(COC)CCC2)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H33N5O2/c1-23-17(14-24-10-3-4-11-24)21-22-18(23)16-7-5-12-25(13-16)19(26)20(15-27-2)8-6-9-20/h16H,3-15H2,1-2H3
• InChIKey: FJHOAZXLVSTMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8556134
• LogD (pH = 7.4): 0.52207565
• Log P: 0.6735878
• 摩尔折射率: 106.8477 cm^3
• 极化性: 40.582916 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.75
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6