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

• ChemBase编号: 652172
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)CN2CCOCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCC1)CN1CCOCC1
• InChI: InChI=1S/C19H32N6O2/c1-22-17(14-23-6-2-3-7-23)20-21-19(22)16-5-4-8-25(13-16)18(26)15-24-9-11-27-12-10-24/h16H,2-15H2,1H3
• InChIKey: KNMCOPNDMPGUHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6891289
• LogD (pH = 7.4): -0.95477253
• Log P: -0.7961487
• 摩尔折射率: 106.3241 cm^3
• 极化性: 40.274857 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.52
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5