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

• ChemBase编号: 579457
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1n(cc(n1)CCC)C1CCN(C(=O)C(N2CCCC2)C)CC1
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)C(=O)C(N1CCCC1)C
• InChI: InChI=1S/C17H29N5O/c1-3-6-15-13-22(19-18-15)16-7-11-21(12-8-16)17(23)14(2)20-9-4-5-10-20/h13-14,16H,3-12H2,1-2H3
• InChIKey: SASFOBYZYVDPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-propyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-(4-propyl-1H-1,2,3-triazol-1-yl)-1-(2-pyrrolidin-1-ylpropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.356295
• LogD (pH = 7.4): 0.41089013
• Log P: 1.4164654
• 摩尔折射率: 102.324 cm^3
• 极化性: 35.08725 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: 1.22
• LOG S: -2.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5