ethyl 1-(3-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-6-[4-(methylsulfanyl)phenyl]pyridin-2-yl)piperidine-4-carboxylate

• ChemBase编号: 313913
• 分子式: C28H37N3O4S
• 平均质量: 511.67608
• 单一同位素质量: 511.25047768
• SMILES: c1(c(C(=O)NCC2(O)CCCCC2)ccc(n1)c1ccc(SC)cc1)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(ccc1C(=O)NCC1(O)CCCCC1)c1ccc(cc1)SC
• InChI: InChI=1S/C28H37N3O4S/c1-3-35-27(33)21-13-17-31(18-14-21)25-23(26(32)29-19-28(34)15-5-4-6-16-28)11-12-24(30-25)20-7-9-22(36-2)10-8-20/h7-12,21,34H,3-6,13-19H2,1-2H3,(H,29,32)
• InChIKey: CAHIMHFSCSSOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-6-[4-(methylsulfanyl)phenyl]pyridin-2-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-6-[4-(methylsulfanyl)phenyl]pyridin-2-yl)piperidine-4-carboxylate
• 别名: ethyl 1-{3-({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)-6-[4-(methylthio)phenyl]-2-pyridinyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.046716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.7507696
• LogD (pH = 7.4): 4.8017426
• Log P: 4.802434
• 摩尔折射率: 145.2371 cm^3
• 极化性: 56.784878 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.91
• LOG S: -8.76
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6