4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(naphthalen-2-ylmethyl)piperidine

• ChemBase编号: 454288
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc2c(c1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C28H32N2O3/c1-32-25-10-11-26(28(31)30-14-4-5-15-30)27(19-25)33-24-12-16-29(17-13-24)20-21-8-9-22-6-2-3-7-23(22)18-21/h2-3,6-11,18-19,24H,4-5,12-17,20H2,1H3
• InChIKey: JAHBEMKZSOANEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(naphthalen-2-ylmethyl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(naphthalen-2-ylmethyl)piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-(2-naphthylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1470578
• LogD (pH = 7.4): 2.8777916
• Log P: 4.102449
• 摩尔折射率: 131.9111 cm^3
• 极化性: 51.967056 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.04
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5