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

• ChemBase编号: 486457
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)COCCC)CCC1)C
• Canonical SMILES: CCCOCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O3/c1-3-9-26-14-17(24)23-6-4-5-15(12-23)18-20-19-16(21(18)2)13-22-7-10-25-11-8-22/h15H,3-14H2,1-2H3
• InChIKey: MDHQKMRDWFXETL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.817408
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4546347
• LogD (pH = 7.4): -0.38913816
• Log P: -0.38823587
• 摩尔折射率: 101.0801 cm^3
• 极化性: 38.34736 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.32
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7