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

• ChemBase编号: 507994
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(=O)C(O)(CNCC2CCN(CC2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c1-24-15-10-20(11-16-24)17-23-18-22(27)12-6-14-25(21(22)26)13-5-9-19-7-3-2-4-8-19/h2-4,7-8,20,23,27H,5-6,9-18H2,1H3
• InChIKey: GITNXPNYCMLLNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.466212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6671815
• LogD (pH = 7.4): -2.355367
• Log P: 1.8742338
• 摩尔折射率: 110.1746 cm^3
• 极化性: 43.222507 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: 2.06
• LOG S: -3.68
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8