1-{6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]pyridin-2-yl}ethan-1-ol

• ChemBase编号: 843172
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1c(N2CCC(N3Cc4c(CC3)cccc4)CC2)cccc1C(O)C
• Canonical SMILES: CC(c1cccc(n1)N1CCC(CC1)N1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C21H27N3O/c1-16(25)20-7-4-8-21(22-20)23-13-10-19(11-14-23)24-12-9-17-5-2-3-6-18(17)15-24/h2-8,16,19,25H,9-15H2,1H3
• InChIKey: NYJMGNLAYYRMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]pyridin-2-yl}ethan-1-ol
• IUPAC传统名: 1-{6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyridin-2-yl}ethanol
• 别名: 1-{6-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-pyridinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.1581335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4720418
• LogD (pH = 7.4): 1.5207722
• Log P: 3.132129
• 摩尔折射率: 102.8041 cm^3
• 极化性: 39.19632 Å^3
• 极化表面积: 39.6 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: 2.35
• LOG S: -2.66
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3