1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 388968
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H29N5O2/c31-24(28-13-4-1-5-14-28)20-11-15-29(16-12-20)25(32)23-18-30(27-26-23)17-21-9-6-8-19-7-2-3-10-22(19)21/h2-3,6-10,18,20H,1,4-5,11-17H2
• InChIKey: AFRATRAUMYPYDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.981908
• LogD (pH = 7.4): 2.981909
• Log P: 2.981909
• 摩尔折射率: 135.0205 cm^3
• 极化性: 47.963985 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: 1.19
• LOG S: -4.43
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4