1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 644697
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)CCC2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H29N5O/c1-20-10-4-3-5-15(20)6-7-16(23)22-11-8-14(9-12-22)17-19-18-13-21(17)2/h13-15H,3-12H2,1-2H3
• InChIKey: YKSKPLOQGMOVHG-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)piperidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 1-methyl-2-{3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-3-oxopropyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0738595
• LogD (pH = 7.4): -1.709215
• Log P: 0.28189072
• 摩尔折射率: 93.2595 cm^3
• 极化性: 35.0867 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.17
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4