6-oxo-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 634271
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccc(OC(C)C)cc2)C1)CCc1ncccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CCNC(=O)C1CCC(=O)N(C1)CCc1ccccn1)C
• InChI: InChI=1S/C24H31N3O3/c1-18(2)30-22-9-6-19(7-10-22)12-15-26-24(29)20-8-11-23(28)27(17-20)16-13-21-5-3-4-14-25-21/h3-7,9-10,14,18,20H,8,11-13,15-17H2,1-2H3,(H,26,29)
• InChIKey: MLZILASIEXJPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-isopropoxyphenyl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[2-(4-isopropoxyphenyl)ethyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.479544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2941792
• LogD (pH = 7.4): 2.3375678
• Log P: 2.3381522
• 摩尔折射率: 116.1915 cm^3
• 极化性: 45.325153 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.76
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8