[(3S,5R)-5-[(dimethylamino)methyl]-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 864821
• 分子式: C22H38N2O2
• 平均质量: 362.54932
• 单一同位素质量: 362.29332847
• SMILES: N1(Cc2cc(c(cc2C)OCC)C(C)C)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1C[C@@H](CO)C[C@@H](C1)CN(C)C
• InChI: InChI=1S/C22H38N2O2/c1-7-26-22-8-17(4)20(10-21(22)16(2)3)14-24-12-18(11-23(5)6)9-19(13-24)15-25/h8,10,16,18-19,25H,7,9,11-15H2,1-6H3/t18-,19+/m1/s1
• InChIKey: UDOSAGAQTRGLTR-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-[(dimethylamino)methyl]-1-(4-ethoxy-5-isopropyl-2-methylbenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• 极化性: 43.275658 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.430896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0318353
• LogD (pH = 7.4): 0.4719581
• Log P: 3.3710244
• 摩尔折射率: 111.5163 cm^3

Provided by Chembridge

• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.47