[(4-ethyl-5-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 608225
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(COC)ccc2)CC1)CN(C)C)CC
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C20H30N6O2/c1-5-26-18(13-24(2)3)22-23-19(26)15-9-11-25(12-10-15)20(27)17-8-6-7-16(21-17)14-28-4/h6-8,15H,5,9-14H2,1-4H3
• InChIKey: RITLWXBBZZJABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-[4-ethyl-5-(1-{[6-(methoxymethyl)pyridin-2-yl]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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7290363
• LogD (pH = 7.4): 0.25474486
• Log P: 0.30555722
• 摩尔折射率: 110.3687 cm^3
• 极化性: 41.313377 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: -0.27
• LOG S: -3.1
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7