2-amino-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 356168
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)CN)CCC1)C
• Canonical SMILES: NCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C15H26N6O2/c1-19-13(11-20-5-7-23-8-6-20)17-18-15(19)12-3-2-4-21(10-12)14(22)9-16/h12H,2-11,16H2,1H3
• InChIKey: YOAAIIIYJNOQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-amino-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: (2-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5718937
• LogD (pH = 7.4): -2.8223124
• Log P: -2.0175745
• 摩尔折射率: 88.7138 cm^3
• 极化性: 33.653446 Å^3
• 极化表面积: 89.51 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: 6
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.91
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 4