3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylcyclopropanecarbonyl)piperidine

• ChemBase编号: 603407
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)C2(CC2)C)CCC1)C
• Canonical SMILES: O=C(C1(C)CC1)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H31N5O/c1-19(8-9-19)18(25)24-12-6-7-15(13-24)17-21-20-16(22(17)2)14-23-10-4-3-5-11-23/h15H,3-14H2,1-2H3
• InChIKey: MIFSKRDHYUXYLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09926739
• LogD (pH = 7.4): 1.1927074
• Log P: 1.3112324
• 摩尔折射率: 100.3218 cm^3
• 极化性: 38.038097 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4