2-(naphthalen-1-yl)-1-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 831228
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2c3c(ccc2)cccc3)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H29N5O2/c31-24(17-20-9-6-8-19-7-2-3-10-22(19)20)28-15-11-21(12-16-28)30-18-23(26-27-30)25(32)29-13-4-1-5-14-29/h2-3,6-10,18,21H,1,4-5,11-17H2
• InChIKey: BPNQVRFYHHURGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-yl)-1-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(naphthalen-1-yl)-1-{4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(1-naphthylacetyl)-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6319559
• LogD (pH = 7.4): 2.6319559
• Log P: 2.6319559
• 摩尔折射率: 134.8546 cm^3
• 极化性: 48.04417 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -5.11
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4