1-[(2-methoxyphenyl)methyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-2-one

• ChemBase编号: 317571
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CCC(C(=O)N2Cc3c(CC2)cccc3)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O3/c1-28-21-9-5-4-8-19(21)15-25-16-20(10-11-22(25)26)23(27)24-13-12-17-6-2-3-7-18(17)14-24/h2-9,20H,10-16H2,1H3
• InChIKey: CFRJZQQYMYILMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-2-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperidin-2-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-(2-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4388602
• LogD (pH = 7.4): 2.4388604
• Log P: 2.4388604
• 摩尔折射率: 108.4551 cm^3
• 极化性: 41.805683 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3