4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 841227
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2ccc(cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-28-19-8-6-18(7-9-19)22-21(27)25-12-10-16(11-13-25)14-26-15-20(23-24-26)17-4-2-3-5-17/h6-9,15-17H,2-5,10-14H2,1H3,(H,22,27)
• InChIKey: KTJVXJKTWGFXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
• 别名: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2848587
• LogD (pH = 7.4): 3.2848625
• Log P: 3.2848628
• 摩尔折射率: 120.6464 cm^3
• 极化性: 41.196236 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5