5-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 790309
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: N1(C(=O)C2CN(C(=O)CC2)Cc2ncccc2)Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C21H22ClN3O2/c22-19-6-3-4-15-12-24(11-9-18(15)19)21(27)16-7-8-20(26)25(13-16)14-17-5-1-2-10-23-17/h1-6,10,16H,7-9,11-14H2
• InChIKey: DZXUAOASNQDJRI-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-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-[(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0466893
• LogD (pH = 7.4): 2.0641482
• Log P: 2.0643759
• 摩尔折射率: 104.1176 cm^3
• 极化性: 40.267178 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.88
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3