1,4,6-trimethyl-3-[3-(2-phenylethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 816559
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCCC(C1)CCc1ccccc1)C
• InChI: InChI=1S/C22H28N2O2/c1-16-14-17(2)23(3)21(25)20(16)22(26)24-13-7-10-19(15-24)12-11-18-8-5-4-6-9-18/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3
• InChIKey: VBZHUVLAZMWVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-3-[3-(2-phenylethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,4,6-trimethyl-3-[3-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1,4,6-trimethyl-3-{[3-(2-phenylethyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1519034
• LogD (pH = 7.4): 3.1519048
• Log P: 3.1519048
• 摩尔折射率: 106.6436 cm^3
• 极化性: 40.198196 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.79
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4