5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 431515
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: N1(C(=O)CCC(C(=O)N2CC=C(CC2)c2ccccc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c28-23-10-9-21(18-27(23)17-13-22-8-4-5-14-25-22)24(29)26-15-11-20(12-16-26)19-6-2-1-3-7-19/h1-8,11,14,21H,9-10,12-13,15-18H2
• InChIKey: CXWGJWGWRPWXNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0492592
• LogD (pH = 7.4): 2.0926483
• Log P: 2.0932329
• 摩尔折射率: 113.5716 cm^3
• 极化性: 43.756256 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.84
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5