2-[3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 595718
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H32N2O2/c1-24(14-12-20-7-3-2-4-8-20)22-10-6-13-25(19-22)18-21-9-5-11-23(17-21)27-16-15-26/h2-5,7-9,11,17,22,26H,6,10,12-16,18-19H2,1H3
• InChIKey: PPUBLUYZKZAXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[3-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.096093446
• LogD (pH = 7.4): 1.289839
• Log P: 3.5642128
• 摩尔折射率: 111.9541 cm^3
• 极化性: 43.752735 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -2.73
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9