1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 660683
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C22H31N5O2/c1-17(25-11-3-4-12-25)19-9-13-26(14-10-19)22(28)21-16-27(24-23-21)15-18-5-7-20(29-2)8-6-18/h5-8,16-17,19H,3-4,9-15H2,1-2H3
• InChIKey: QCDCKTVFQOBRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.79

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9070496
• LogD (pH = 7.4): -0.37151983
• Log P: 2.580654
• 摩尔折射率: 125.1229 cm^3
• 极化性: 43.303505 Å^3
• 极化表面积: 63.49 Å^2