1-(4-{4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}piperidin-1-yl)butan-1-one

• ChemBase编号: 627725
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C2CCN(C(=O)CCC)CC2)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCC(CC1)n1nnc(c1)CC(C)C
• InChI: InChI=1S/C20H35N5O/c1-4-5-20(26)24-12-6-18(7-13-24)23-10-8-19(9-11-23)25-15-17(21-22-25)14-16(2)3/h15-16,18-19H,4-14H2,1-3H3
• InChIKey: FHURWBGKTVZYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidin-1-yl}piperidin-1-yl)butan-1-one
• 别名: 1'-butyryl-4-(4-isobutyl-1H-1,2,3-triazol-1-yl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2900063
• LogD (pH = 7.4): 0.18351234
• Log P: 2.0093348
• 摩尔折射率: 116.0877 cm^3
• 极化性: 40.527752 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.59
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6