1-(2-methyloxane-2-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 716281
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O)C1(OCCCC1)C
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C22H28N2O3/c1-16-5-6-17-15-18(7-8-19(17)23-16)22(26)10-12-24(13-11-22)20(25)21(2)9-3-4-14-27-21/h5-8,15,26H,3-4,9-14H2,1-2H3
• InChIKey: KMJWCYWDQHIOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxane-2-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-methyloxane-2-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 4-(2-methylquinolin-6-yl)-1-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.851662
• LogD (pH = 7.4): 1.9912398
• Log P: 1.9933568
• 摩尔折射率: 104.0526 cm^3
• 极化性: 41.862247 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.68
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2