N-methyl-3-phenyl-N-{2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}propanamide

• ChemBase编号: 591059
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)CCN(C(=O)CCc1ccccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(N(CCn1nnc(c1)C(=O)N1CCCCC1)C)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-23(19(26)11-10-17-8-4-2-5-9-17)14-15-25-16-18(21-22-25)20(27)24-12-6-3-7-13-24/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3
• InChIKey: FLVAGFXAAHAPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-phenyl-N-{2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}propanamide
• IUPAC传统名: N-methyl-3-phenyl-N-{2-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}propanamide
• 别名: N-methyl-3-phenyl-N-{2-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.078886
• LogD (pH = 7.4): 2.0788863
• Log P: 2.0788863
• 摩尔折射率: 115.5734 cm^3
• 极化性: 39.445545 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.52
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7