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

• ChemBase编号: 719481
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)COCC)CCC1)C
• Canonical SMILES: CCOCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H31N5O3/c1-3-26-13-17(25)23-8-4-5-14(11-23)18-20-19-16(21(18)2)12-22-9-6-15(24)7-10-22/h14-15,24H,3-13H2,1-2H3
• InChIKey: PYDLJJKCCNCDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-ethoxy-1-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-({5-[1-(ethoxyacetyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.317861
• LogD (pH = 7.4): -1.414889
• Log P: -1.3741982
• 摩尔折射率: 101.2059 cm^3
• 极化性: 38.276978 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.72
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6