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

• ChemBase编号: 828741
• 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)(CN(CCN1CCCC1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)CCN1CCCC1
• InChI: InChI=1S/C23H37N3O2/c1-19(2)21-9-7-20(8-10-21)17-26-14-6-11-23(28,22(26)27)18-24(3)15-16-25-12-4-5-13-25/h7-10,19,28H,4-6,11-18H2,1-3H3
• InChIKey: RWAAAFDHJXSTIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97015804
• LogD (pH = 7.4): 0.6611051
• Log P: 2.7060962
• 摩尔折射率: 115.5951 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.55
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8