2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 603627
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CN2CCC(c3cnccc3)(CC2)O)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-17-6-7-20-18(14-17)4-3-11-25(20)21(26)16-24-12-8-22(27,9-13-24)19-5-2-10-23-15-19/h2,5-7,10,14-15,27H,3-4,8-9,11-13,16H2,1H3
• InChIKey: NIRWWLYPLLPURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: 1-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.7871475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22710876
• LogD (pH = 7.4): 1.5807135
• Log P: 1.7130283
• 摩尔折射率: 106.4873 cm^3
• 极化性: 41.080753 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.7
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3