N-cyclopentyl-1-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 626878
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(nnn(c1)C1CCN(C(=O)COc2ccc(cc2)OC)CC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H29N5O4/c1-30-18-6-8-19(9-7-18)31-15-21(28)26-12-10-17(11-13-26)27-14-20(24-25-27)22(29)23-16-4-2-3-5-16/h6-9,14,16-17H,2-5,10-13,15H2,1H3,(H,23,29)
• InChIKey: CZVMWMLJZRQNCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4480311
• LogD (pH = 7.4): 1.4480172
• Log P: 1.4480313
• 摩尔折射率: 125.4823 cm^3
• 极化性: 43.799862 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.53
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6