5-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 665791
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCc2ncccc2)Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C22H24ClN3O2/c23-20-6-3-4-16-14-26(13-10-19(16)20)22(28)17-7-8-21(27)25(15-17)12-9-18-5-1-2-11-24-18/h1-6,11,17H,7-10,12-15H2
• InChIKey: AODHHGNGJWLHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-[(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)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): 2.2574155
• LogD (pH = 7.4): 2.3008041
• Log P: 2.3013885
• 摩尔折射率: 108.817 cm^3
• 极化性: 42.106865 Å^3
• 极化表面积: 53.51 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: 2.02
• LOG S: -3.41
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4