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

• ChemBase编号: 385137
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C24H29N5O/c30-24(28-15-11-21(12-16-28)27-13-4-1-5-14-27)23-18-29(26-25-23)17-20-9-6-8-19-7-2-3-10-22(19)20/h2-3,6-10,18,21H,1,4-5,11-17H2
• InChIKey: KKHUXAJPCYLCMR-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-(piperidin-1-yl)piperidine
• IUPAC传统名: 1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-(piperidin-1-yl)piperidine
• 别名: 1'-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08173967
• LogD (pH = 7.4): 1.2275084
• Log P: 3.2951949
• 摩尔折射率: 130.4741 cm^3
• 极化性: 46.457527 Å^3
• 极化表面积: 54.26 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: 2.5
• LOG S: -3.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4