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

• ChemBase编号: 392007
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)C(N)(C)C)CCC1)C
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H30N6O2/c1-17(2,18)16(24)23-6-4-5-13(11-23)15-20-19-14(21(15)3)12-22-7-9-25-10-8-22/h13H,4-12,18H2,1-3H3
• InChIKey: RFFKXKNZIKFBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: (1,1-dimethyl-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): -3.8629868
• LogD (pH = 7.4): -2.2700348
• Log P: -1.0160444
• 摩尔折射率: 97.921 cm^3
• 极化性: 37.32324 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: -0.42
• LOG S: -2.71
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 4