4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 589630
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1sccc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H30N2O3S/c1-17-9-14-29-22(17)16-24-12-7-18(8-13-24)28-21-15-19(27-2)5-6-20(21)23(26)25-10-3-4-11-25/h5-6,9,14-15,18H,3-4,7-8,10-13,16H2,1-2H3
• InChIKey: VPSCZEKNGXSCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[(3-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48127905
• LogD (pH = 7.4): 2.1718256
• Log P: 3.5392752
• 摩尔折射率: 117.392 cm^3
• 极化性: 44.84501 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: 3.43
• LOG S: -4.1
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5