3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 542287
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: c1(nnn(c1)CC1CN(Cc2cc(c(c(c2)OC)OC)OC)CCC1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)Cn2nnc(c2)C(=O)N2CCCC2)cc(c1OC)OC
• InChI: InChI=1S/C23H33N5O4/c1-30-20-11-18(12-21(31-2)22(20)32-3)14-26-8-6-7-17(13-26)15-28-16-19(24-25-28)23(29)27-9-4-5-10-27/h11-12,16-17H,4-10,13-15H2,1-3H3
• InChIKey: KGPPBUIVXNXMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine
• 别名: 3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(3,4,5-trimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6702362
• LogD (pH = 7.4): 1.101805
• Log P: 1.8902931
• 摩尔折射率: 133.5317 cm^3
• 极化性: 46.53176 Å^3
• 极化表面积: 81.95 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: 8
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.96
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 5