[1-(1-phenoxypropan-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol

• ChemBase编号: 495696
• 分子式: C23H31NO2
• 平均质量: 353.49774
• 单一同位素质量: 353.23547924
• SMILES: N1(CCC(CC1)(CCc1ccccc1)CO)C(COc1ccccc1)C
• Canonical SMILES: OCC1(CCc2ccccc2)CCN(CC1)C(COc1ccccc1)C
• InChI: InChI=1S/C23H31NO2/c1-20(18-26-22-10-6-3-7-11-22)24-16-14-23(19-25,15-17-24)13-12-21-8-4-2-5-9-21/h2-11,20,25H,12-19H2,1H3
• InChIKey: GCVLEBDECBRVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-phenoxypropan-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-phenoxypropan-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• 别名: [1-(1-methyl-2-phenoxyethyl)-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2149192
• LogD (pH = 7.4): 2.7943008
• Log P: 4.4303966
• 摩尔折射率: 107.1965 cm^3
• 极化性: 42.236885 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -4.23
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8