3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 618883
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)C2=CCCCC2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C23H33N3O2/c1-25(17-14-21-11-5-6-15-24-21)22(27)13-12-19-8-7-16-26(18-19)23(28)20-9-3-2-4-10-20/h5-6,9,11,15,19H,2-4,7-8,10,12-14,16-18H2,1H3
• InChIKey: NOLPKXWEEOZPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5869067
• LogD (pH = 7.4): 2.6302986
• Log P: 2.630883
• 摩尔折射率: 112.0669 cm^3
• 极化性: 43.294373 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.94
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7