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

• ChemBase编号: 497255
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(ccc2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(c1cccc(n1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H30N6O/c1-16-7-6-8-18(22-16)21(28)27-13-9-17(10-14-27)20-24-23-19(25(20)2)15-26-11-4-3-5-12-26/h6-8,17H,3-5,9-15H2,1-2H3
• InChIKey: SRTNGADPFBIBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-6-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methyl-6-({4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.438501
• LogD (pH = 7.4): 0.85442245
• Log P: 0.973237
• 摩尔折射率: 111.3087 cm^3
• 极化性: 41.651188 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.0
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4