2-[1-(1-methylpiperidin-4-yl)piperidine-3-carbonyl]-2,3-dihydro-1H-isoindole

• ChemBase编号: 488874
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)C2CN(C3CCN(CC3)C)CCC2)Cc2c(C1)cccc2
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O/c1-21-11-8-19(9-12-21)22-10-4-7-18(15-22)20(24)23-13-16-5-2-3-6-17(16)14-23/h2-3,5-6,18-19H,4,7-15H2,1H3
• InChIKey: RGIIZVJFIWKSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)piperidine-3-carbonyl]-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)piperidine-3-carbonyl]-1,3-dihydroisoindole
• 别名: 3-(1,3-dihydro-2H-isoindol-2-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): -3.5835502
• LogD (pH = 7.4): -1.3602576
• Log P: 1.5621036
• 摩尔折射率: 98.4499 cm^3
• 极化性: 38.190098 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: 2.35
• LOG S: -3.6
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2