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

• ChemBase编号: 724323
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: c1(nnn(c1)C1CN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)C1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H33N5O4/c1-32-15-13-25-22(30)21-17-29(27-26-21)19-6-5-14-28(16-19)23(31)24(11-3-4-12-24)18-7-9-20(33-2)10-8-18/h7-10,17,19H,3-6,11-16H2,1-2H3,(H,25,30)
• InChIKey: SLQUPJNYTOTFCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3456044
• LogD (pH = 7.4): 2.3455856
• Log P: 2.3456051
• 摩尔折射率: 135.1269 cm^3
• 极化性: 47.48007 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.5
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6