ethyl 1-{[3-(methylsulfanyl)phenyl]carbamoyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 602393
• 分子式: C22H32N2O4S
• 平均质量: 420.56548
• 单一同位素质量: 420.20827851
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1cc(SC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1cccc(c1)SC)CC1CCCCO1
• InChI: InChI=1S/C22H32N2O4S/c1-3-27-20(25)22(16-18-8-4-5-14-28-18)10-12-24(13-11-22)21(26)23-17-7-6-9-19(15-17)29-2/h6-7,9,15,18H,3-5,8,10-14,16H2,1-2H3,(H,23,26)
• InChIKey: JAYBGTRHIXYCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(methylsulfanyl)phenyl]carbamoyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[3-(methylsulfanyl)phenyl]carbamoyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-({[3-(methylthio)phenyl]amino}carbonyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.197971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6459565
• LogD (pH = 7.4): 3.645956
• Log P: 3.6459565
• 摩尔折射率: 117.6437 cm^3
• 极化性: 45.17927 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.05
• LOG S: -6.07
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4