4-[4-(pyrrolidine-1-carbonyl)phenoxy]-1-(thiophen-2-ylmethyl)piperidine

• ChemBase编号: 413461
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3sccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1cccs1)N1CCCC1
• InChI: InChI=1S/C21H26N2O2S/c24-21(23-11-1-2-12-23)17-5-7-18(8-6-17)25-19-9-13-22(14-10-19)16-20-4-3-15-26-20/h3-8,15,19H,1-2,9-14,16H2
• InChIKey: KFHDGLYVOUTASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrrolidine-1-carbonyl)phenoxy]-1-(thiophen-2-ylmethyl)piperidine
• IUPAC传统名: 4-[4-(pyrrolidine-1-carbonyl)phenoxy]-1-(thiophen-2-ylmethyl)piperidine
• 别名: 4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-(2-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3306479
• LogD (pH = 7.4): 2.086294
• Log P: 3.183525
• 摩尔折射率: 105.8876 cm^3
• 极化性: 40.56211 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: 2.95
• LOG S: -3.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5