2-cyclohexyl-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 508073
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CCCCC2)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)CC1CCCCC1
• InChI: InChI=1S/C22H37N5O/c1-25-20(17-26-12-6-3-7-13-26)23-24-22(25)19-10-14-27(15-11-19)21(28)16-18-8-4-2-5-9-18/h18-19H,2-17H2,1H3
• InChIKey: NGJQXWTYFCAIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(cyclohexylacetyl)-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): 0.7099674
• LogD (pH = 7.4): 2.0028048
• Log P: 2.121618
• 摩尔折射率: 114.3529 cm^3
• 极化性: 43.559258 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.0
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5