1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-[(3-methoxyphenyl)amino]butan-1-one

• ChemBase编号: 504478
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: COc1cccc(c1)NC(C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)CC
• InChI: InChI=1S/C22H29N3O3/c1-4-19(24-17-6-5-7-18(14-17)28-3)21(26)25-12-10-22(27,11-13-25)20-9-8-16(2)15-23-20/h5-9,14-15,19,24,27H,4,10-13H2,1-3H3
• InChIKey: NVLFNSPMOLZJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-[(3-methoxyphenyl)amino]butan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-[(3-methoxyphenyl)amino]butan-1-one
• 别名: 1-{2-[(3-methoxyphenyl)amino]butanoyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0271938
• LogD (pH = 7.4): 2.1441975
• Log P: 2.145933
• 摩尔折射率: 110.1719 cm^3
• 极化性: 42.11583 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.39
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6