1-cyclopropanecarbonyl-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 343772
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CC2)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)C1CC1
• InChI: InChI=1S/C18H29N5O/c1-21-16(13-22-9-3-2-4-10-22)19-20-17(21)14-7-11-23(12-8-14)18(24)15-5-6-15/h14-15H,2-13H2,1H3
• InChIKey: IVTYMKBUHIBIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopropylcarbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8123396
• LogD (pH = 7.4): 0.48049724
• Log P: 0.59931064
• 摩尔折射率: 95.9748 cm^3
• 极化性: 36.199 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: 1.26
• LOG S: -2.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4