1-cycloheptyl-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-2-one

• ChemBase编号: 404618
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(CC(C(=O)N2CC=C(CC2)c2ccccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C24H32N2O2/c27-23-13-12-21(18-26(23)22-10-6-1-2-7-11-22)24(28)25-16-14-20(15-17-25)19-8-4-3-5-9-19/h3-5,8-9,14,21-22H,1-2,6-7,10-13,15-18H2
• InChIKey: VDHBPSJYIPILGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-cycloheptyl-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-2-one
• 别名: 1-cycloheptyl-5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5117857
• LogD (pH = 7.4): 3.5117867
• Log P: 3.5117867
• 摩尔折射率: 112.5539 cm^3
• 极化性: 43.54256 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.66
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3