methyl N-(2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)carbamate

• ChemBase编号: 629621
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)OC)CC1)CN1CCCCC1)C
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H30N6O3/c1-22-15(13-23-8-4-3-5-9-23)20-21-17(22)14-6-10-24(11-7-14)16(25)12-19-18(26)27-2/h14H,3-13H2,1-2H3,(H,19,26)
• InChIKey: NTOMYICGIYNAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)carbamate
• IUPAC传统名: methyl N-(2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)carbamate
• 别名: methyl (2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)carbamate

理论计算性质

JChem

• Acid pKa: 13.210334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0781276
• LogD (pH = 7.4): -0.7852917
• Log P: -0.6664777
• 摩尔折射率: 103.0027 cm^3
• 极化性: 38.88834 Å^3
• 极化表面积: 92.59 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: 1
• Log P: 0.7
• LOG S: -2.56
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6