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

• ChemBase编号: 448520
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(=O)C(CNC2CCN(CC2)C(C)C)(O)CCCN1CCc1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)NCC1(O)CCCN(C1=O)CCc1ccccc1)C
• InChI: InChI=1S/C22H35N3O2/c1-18(2)24-15-10-20(11-16-24)23-17-22(27)12-6-13-25(21(22)26)14-9-19-7-4-3-5-8-19/h3-5,7-8,18,20,23,27H,6,9-17H2,1-2H3
• InChIKey: NDNULVQUNZPLCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4627075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5152528
• LogD (pH = 7.4): -1.1240833
• Log P: 1.7424475
• 摩尔折射率: 109.923 cm^3
• 极化性: 43.222332 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.84
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7