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

• ChemBase编号: 465813
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C23H27N5O/c29-23(27-14-10-20(11-15-27)26-12-3-4-13-26)22-17-28(25-24-22)16-19-8-5-7-18-6-1-2-9-21(18)19/h1-2,5-9,17,20H,3-4,10-16H2
• InChIKey: KHNMIQYVBRKTIA-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-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55555946
• LogD (pH = 7.4): 0.65785027
• Log P: 2.8506262
• 摩尔折射率: 125.8731 cm^3
• 极化性: 44.612812 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: 1.94
• LOG S: -3.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4