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

• ChemBase编号: 776134
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C1(=O)C(CNC2CCN(CC2)C(C)C)(O)CCCN1CCCc1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)NCC1(O)CCCN(C1=O)CCCc1ccccc1)C
• InChI: InChI=1S/C23H37N3O2/c1-19(2)25-16-11-21(12-17-25)24-18-23(28)13-7-15-26(22(23)27)14-6-10-20-8-4-3-5-9-20/h3-5,8-9,19,21,24,28H,6-7,10-18H2,1-2H3
• InChIKey: WKXKKUGSONITSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(3-phenylpropyl)-3-({[1-(propan-2-yl)piperidin-4-yl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(1-isopropylpiperidin-4-yl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[(1-isopropylpiperidin-4-yl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.462797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0706842
• LogD (pH = 7.4): -0.6795147
• Log P: 2.187016
• 摩尔折射率: 114.524 cm^3
• 极化性: 45.066406 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.67
• LOG S: -4.31
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8