butyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 793917
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)OCCCC)CCC1)C
• Canonical SMILES: CCCCOC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O3/c1-3-4-10-26-18(24)23-7-5-6-15(13-23)17-20-19-16(21(17)2)14-22-8-11-25-12-9-22/h15H,3-14H2,1-2H3
• InChIKey: BHQKBGXDIRPYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: butyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: butyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78334683
• LogD (pH = 7.4): 0.84884316
• Log P: 0.84974545
• 摩尔折射率: 100.8513 cm^3
• 极化性: 38.34736 Å^3
• 极化表面积: 72.72 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: 1.32
• LOG S: -1.98
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7