2-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 861552
• 分子式: C21H27N3
• 平均质量: 321.45918
• 单一同位素质量: 321.22049788
• SMILES: C1(c2ncc(cc2)C)(CN2Cc3c(CC2)cccc3)CCNCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3/c1-17-6-7-20(23-14-17)21(9-11-22-12-10-21)16-24-13-8-18-4-2-3-5-19(18)15-24/h2-7,14,22H,8-13,15-16H2,1H3
• InChIKey: BHNUENXIWUDQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2961283
• LogD (pH = 7.4): -1.1437719
• Log P: 3.252294
• 摩尔折射率: 99.8901 cm^3
• 极化性: 38.85283 Å^3
• 极化表面积: 28.16 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: 1
• Log P: 2.68
• LOG S: -2.83
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 3