4-[4-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2,4,5-trimethylphenyl)methyl]piperidine

• ChemBase编号: 739164
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3cc(c(cc3C)C)C)CC2)cc1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C26H34N2O2/c1-19-16-21(3)23(17-20(19)2)18-27-14-10-25(11-15-27)30-24-8-6-22(7-9-24)26(29)28-12-4-5-13-28/h6-9,16-17,25H,4-5,10-15,18H2,1-3H3
• InChIKey: VYHBIFJXIQNZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2,4,5-trimethylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2,4,5-trimethylphenyl)methyl]piperidine
• 别名: 4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-(2,4,5-trimethylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6920738
• LogD (pH = 7.4): 3.3487294
• Log P: 4.810908
• 摩尔折射率: 124.1213 cm^3
• 极化性: 47.219406 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5