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

• ChemBase编号: 788399
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2CCCC2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)CN1CCCC1
• InChI: InChI=1S/C19H32N6O2/c1-22-17(14-24-10-12-27-13-11-24)20-21-19(22)16-4-8-25(9-5-16)18(26)15-23-6-2-3-7-23/h16H,2-15H2,1H3
• InChIKey: XUSVXPVCSFYQDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.5412905
• LogD (pH = 7.4): -1.7060943
• Log P: -0.95205617
• 摩尔折射率: 106.4781 cm^3
• 极化性: 40.274937 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: 0.26
• LOG S: -3.48
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5