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

• ChemBase编号: 575144
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCN1CCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCN1CCCC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-18(2)20-8-6-19(7-9-20)16-25-14-5-10-22(27,21(25)26)17-23-11-15-24-12-3-4-13-24/h6-9,18,23,27H,3-5,10-17H2,1-2H3
• InChIKey: FSHXGNMHODCWQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7991819
• LogD (pH = 7.4): 0.5547802
• Log P: 2.3230484
• 摩尔折射率: 110.3004 cm^3
• 极化性: 43.140182 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: 2.46
• LOG S: -4.02
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8