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

• ChemBase编号: 501206
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC1CCCC1)O
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC(C1=O)(O)CNC1CCCC1)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)18-10-8-17(9-11-18)14-23-13-5-12-21(25,20(23)24)15-22-19-6-3-4-7-19/h8-11,16,19,22,25H,3-7,12-15H2,1-2H3
• InChIKey: UQMXNBFCPAWXIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.460604
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.066414945
• LogD (pH = 7.4): 1.0788885
• Log P: 3.253308
• 摩尔折射率: 101.1535 cm^3
• 极化性: 39.77114 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.99
• LOG S: -4.24
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5