4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1-methoxypropan-2-yl)piperidine

• ChemBase编号: 789480
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C(COC)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(COC)C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H32N2O4/c1-16(15-25-2)22-12-8-17(9-13-22)27-20-14-18(26-3)6-7-19(20)21(24)23-10-4-5-11-23/h6-7,14,16-17H,4-5,8-13,15H2,1-3H3
• InChIKey: ZVTMZYPEQBUSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1-methoxypropan-2-yl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1-methoxypropan-2-yl)piperidine
• 别名: 1-(2-methoxy-1-methylethyl)-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• LogD (pH = 7.4): 0.52353257
• Log P: 1.7580988
• 摩尔折射率: 106.3106 cm^3
• 极化性: 41.06242 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2048327

Provided by Chembridge

• Log P: 1.9
• LOG S: -2.45
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0