3-(3-methylpiperidin-1-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 353368
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)CCN2CC(CCC2)C)Cc2c(CC1)cccc2
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O/c1-15-5-4-10-19(13-15)11-9-18(21)20-12-8-16-6-2-3-7-17(16)14-20/h2-3,6-7,15H,4-5,8-14H2,1H3
• InChIKey: YWECAFLAZAOMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylpiperidin-1-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 2-[3-(3-methyl-1-piperidinyl)propanoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.88692874
• LogD (pH = 7.4): 0.3027974
• Log P: 2.5252757
• 摩尔折射率: 86.9235 cm^3
• 极化性: 33.713688 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3