3-{[4-(dimethylamino)piperidin-1-yl]methyl}-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 838176
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCC(CC1)N(C)C)O
• Canonical SMILES: CN(C1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C23H37N3O2/c1-18(2)20-8-6-19(7-9-20)16-26-13-5-12-23(28,22(26)27)17-25-14-10-21(11-15-25)24(3)4/h6-9,18,21,28H,5,10-17H2,1-4H3
• InChIKey: HSSAHJKPKPTEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)piperidin-1-yl]methyl}-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-{[4-(dimethylamino)piperidin-1-yl]methyl}-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-{[4-(dimethylamino)piperidin-1-yl]methyl}-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0353093
• LogD (pH = 7.4): -0.6972975
• Log P: 2.3084605
• 摩尔折射率: 115.4861 cm^3
• 极化性: 44.983948 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.99
• LOG S: -4.58
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6