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

• ChemBase编号: 738835
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H31N5O3/c1-14-19-15(21-20-14)4-5-16(24)23-7-6-18(25,17(2,3)12-23)13-22-8-10-26-11-9-22/h25H,4-13H2,1-3H3,(H,19,20,21)
• InChIKey: NCINBAIGPZRSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3,3-dimethyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.149729
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5512307
• LogD (pH = 7.4): -0.82815903
• Log P: -0.52759635
• 摩尔折射率: 99.9603 cm^3
• 极化性: 38.27199 Å^3
• 极化表面积: 94.58 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: 2
• Log P: -0.11
• LOG S: -3.08
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 5