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

• ChemBase编号: 638010
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(COC)ccc2)CC1)CN(C)C)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H28N6O2/c1-23(2)12-17-21-22-18(24(17)3)14-8-10-25(11-9-14)19(26)16-7-5-6-15(20-16)13-27-4/h5-7,14H,8-13H2,1-4H3
• InChIKey: UMGXAPLMMNMFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-[5-(1-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}piperidin-4-yl)-4-methyl-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): -1.0901443
• LogD (pH = 7.4): -0.102590054
• Log P: -0.051250726
• 摩尔折射率: 105.6201 cm^3
• 极化性: 39.47662 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.53
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6