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

• ChemBase编号: 570323
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)N(CC)CC)CCC1)C
• Canonical SMILES: CCN(C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)CC
• InChI: InChI=1S/C18H32N6O2/c1-4-23(5-2)18(25)24-8-6-7-15(13-24)17-20-19-16(21(17)3)14-22-9-11-26-12-10-22/h15H,4-14H2,1-3H3
• InChIKey: GLOFNBQHHZTUEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33242118
• LogD (pH = 7.4): -0.26692447
• Log P: -0.26602218
• 摩尔折射率: 103.3214 cm^3
• 极化性: 38.778084 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.84
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5