2-methoxy-6-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}phenol

• ChemBase编号: 419791
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-23(15-13-17-8-4-3-5-9-17)18-10-7-14-24(16-18)22(26)19-11-6-12-20(27-2)21(19)25/h3-6,8-9,11-12,18,25H,7,10,13-16H2,1-2H3
• InChIKey: QECYCLQDAQXGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methoxy-6-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}phenol
• 别名: 2-methoxy-6-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.525925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78863275
• LogD (pH = 7.4): 2.390876
• Log P: 3.2454066
• 摩尔折射率: 107.9718 cm^3
• 极化性: 41.33277 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6