1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 479600
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C18H27N5O2/c1-21-12-19-20-16(21)13-4-8-22(9-5-13)18(25)15-6-10-23(11-7-15)17(24)14-2-3-14/h12-15H,2-11H2,1H3
• InChIKey: KVZMCPJKFPEJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(cyclopropylcarbonyl)-4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5522616
• LogD (pH = 7.4): -0.5521006
• Log P: -0.5520985
• 摩尔折射率: 95.9606 cm^3
• 极化性: 35.91906 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.82
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3