1-[(3-ethoxyphenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 466327
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(c1c(OC2CCN(Cc3cc(OCC)ccc3)CC2)cccc1)N1CCCC1
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C25H32N2O3/c1-2-29-22-9-7-8-20(18-22)19-26-16-12-21(13-17-26)30-24-11-4-3-10-23(24)25(28)27-14-5-6-15-27/h3-4,7-11,18,21H,2,5-6,12-17,19H2,1H3
• InChIKey: NXPVMSPGZDIHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethoxyphenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(3-ethoxyphenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(3-ethoxybenzyl)-4-[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): 0.9274329
• LogD (pH = 7.4): 2.6983883
• Log P: 3.4697804
• 摩尔折射率: 120.2095 cm^3
• 极化性: 46.27513 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: 3.75
• LOG S: -4.46
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5