2-[1-(1-methylpiperidin-4-yl)piperidine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 484325
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)C2CN(C3CCN(CC3)C)CCC2)Cc2c(CC1)cccc2
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O/c1-22-12-9-20(10-13-22)23-11-4-7-19(16-23)21(25)24-14-8-17-5-2-3-6-18(17)15-24/h2-3,5-6,19-20H,4,7-16H2,1H3
• InChIKey: ZTLCTBRSLMAAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)piperidine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2944458
• LogD (pH = 7.4): -1.0680488
• Log P: 1.8507649
• 摩尔折射率: 103.2049 cm^3
• 极化性: 40.03696 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2