4-(7-chloroquinolin-4-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenol

• ChemBase编号: 361706
• 分子式: C22H23ClN2O
• 平均质量: 366.88382
• 单一同位素质量: 366.14989105
• SMILES: c1(cc(c2c3c(cc(cc3)Cl)ncc2)ccc1O)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1O)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C22H23ClN2O/c1-15-3-2-10-25(13-15)14-17-11-16(4-7-22(17)26)19-8-9-24-21-12-18(23)5-6-20(19)21/h4-9,11-12,15,26H,2-3,10,13-14H2,1H3
• InChIKey: SUYBVXPPFQAHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-chloroquinolin-4-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenol
• IUPAC传统名: 4-(7-chloroquinolin-4-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenol
• 别名: 4-(7-chloro-4-quinolinyl)-2-[(3-methyl-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 7.7558875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9722908
• LogD (pH = 7.4): 3.3683283
• Log P: 3.847259
• 摩尔折射率: 107.0575 cm^3
• 极化性: 44.131424 Å^3
• 极化表面积: 36.36 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: 5.76
• LOG S: -5.12
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3