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

• ChemBase编号: 568474
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2sccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccs1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N2O3S/c1-26-18-6-7-20(22(25)24-10-2-3-11-24)21(15-18)27-17-8-12-23(13-9-17)16-19-5-4-14-28-19/h4-7,14-15,17H,2-3,8-13,16H2,1H3
• InChIKey: XUSAQTJECLCXHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24104527
• LogD (pH = 7.4): 2.0068762
• Log P: 3.0258539
• 摩尔折射率: 112.3508 cm^3
• 极化性: 43.088833 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: 2.98
• LOG S: -3.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5