1-[(4-ethylphenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 553853
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2ccc(cc2)CC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(cc1)CC)C(=O)N1CCCC1
• InChI: InChI=1S/C26H34N2O3/c1-3-20-6-8-21(9-7-20)19-27-16-12-22(13-17-27)31-25-18-23(30-2)10-11-24(25)26(29)28-14-4-5-15-28/h6-11,18,22H,3-5,12-17,19H2,1-2H3
• InChIKey: BYTCUBKXMVJXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(4-ethylbenzyl)-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2267393
• LogD (pH = 7.4): 2.9839349
• Log P: 4.0709624
• 摩尔折射率: 125.1031 cm^3
• 极化性: 48.03985 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.74
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5