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

• ChemBase编号: 443591
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(COC)CCC2)CC1)CN1CCCC1)CC
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C21H35N5O2/c1-3-26-18(15-24-11-4-5-12-24)22-23-19(26)17-7-13-25(14-8-17)20(27)21(16-28-2)9-6-10-21/h17H,3-16H2,1-2H3
• InChIKey: QWNIQCFUCCCHHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67442995
• LogD (pH = 7.4): 0.71683186
• Log P: 0.8744883
• 摩尔折射率: 111.7503 cm^3
• 极化性: 42.420692 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.27
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7