5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-2-methylphenol

• ChemBase编号: 665354
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C22H28N2O2/c1-16-7-10-19(14-21(16)25)22(26)24-13-5-4-6-20(24)18-11-8-17(9-12-18)15-23(2)3/h7-12,14,20,25H,4-6,13,15H2,1-3H3
• InChIKey: OSYISJZABDEYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-2-methylphenol
• IUPAC传统名: 5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-2-methylphenol
• 别名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.380049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90484357
• LogD (pH = 7.4): 2.5321586
• Log P: 3.5915368
• 摩尔折射率: 106.9194 cm^3
• 极化性: 40.65649 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.65
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4