[(4-cyclopropyl-5-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 363813
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(COC)CCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C20H33N5O2/c1-23(2)13-17-21-22-18(25(17)16-5-6-16)15-7-11-24(12-8-15)19(26)20(14-27-3)9-4-10-20/h15-16H,4-14H2,1-3H3
• InChIKey: SGVQARVCIFWBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-[4-cyclopropyl-5-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45214537
• LogD (pH = 7.4): 0.52724206
• Log P: 0.57744735
• 摩尔折射率: 106.6719 cm^3
• 极化性: 40.582573 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: 0.18
• LOG S: -3.4
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7