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

• ChemBase编号: 837268
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)CC2CCN(CC2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H31N5O/c1-14(2)22-8-4-15(5-9-22)12-17(24)23-10-6-16(7-11-23)18-20-19-13-21(18)3/h13-16H,4-12H2,1-3H3
• InChIKey: LIXCARHEIXYGFX-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]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-isopropyl-4-{2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-2-oxoethyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9316652
• LogD (pH = 7.4): -1.5213838
• Log P: 0.40319538
• 摩尔折射率: 98.0327 cm^3
• 极化性: 36.926178 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: 1.14
• LOG S: -2.6
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4