N,N-diethyl-1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 575314
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)C1(CCCC1)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C25H35N5O3/c1-4-28(5-2)23(31)22-18-30(27-26-22)20-12-16-29(17-13-20)24(32)25(14-6-7-15-25)19-8-10-21(33-3)11-9-19/h8-11,18,20H,4-7,12-17H2,1-3H3
• InChIKey: HDWSDNPOOBJPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-(1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8724692
• LogD (pH = 7.4): 2.8724697
• Log P: 2.8724697
• 摩尔折射率: 138.6981 cm^3
• 极化性: 48.601723 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.81
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4