N-ethyl-4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 539119
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)NCC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCNC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C16H28N6O2/c1-3-17-16(23)22-6-4-13(5-7-22)15-19-18-14(20(15)2)12-21-8-10-24-11-9-21/h13H,3-12H2,1-2H3,(H,17,23)
• InChIKey: JHVZLGWEOZGKIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.063056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0689824
• LogD (pH = 7.4): -1.0033184
• Log P: -1.0024136
• 摩尔折射率: 93.8301 cm^3
• 极化性: 35.10915 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 0.18
• LOG S: -3.12
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4