3-[(cyclopentylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 363755
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC1CCCC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNC1CCCC1
• InChI: InChI=1S/C19H28N2O2/c1-15-6-4-7-16(12-15)13-21-11-5-10-19(23,18(21)22)14-20-17-8-2-3-9-17/h4,6-7,12,17,20,23H,2-3,5,8-11,13-14H2,1H3
• InChIKey: JIZLGRBFRQHBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-(3-methylbenzyl)-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): -0.6651728
• LogD (pH = 7.4): 0.34730074
• Log P: 2.5217204
• 摩尔折射率: 92.0039 cm^3
• 极化性: 36.08617 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.46
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5