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

• ChemBase编号: 417114
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)CCC(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)CCC(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C18H31N5O2/c1-15(22-9-11-25-12-10-22)3-4-18(24)23-7-5-16(6-8-23)13-17-20-19-14-21(17)2/h14-16H,3-13H2,1-2H3
• InChIKey: OAXDCDXQCZYHEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2026808
• LogD (pH = 7.4): -0.57780975
• Log P: -0.24156642
• 摩尔折射率: 99.5157 cm^3
• 极化性: 37.557556 Å^3
• 极化表面积: 63.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.63
• 极化表面积: 63.49 Å^2