[(3S,5R)-5-[(dimethylamino)methyl]-1-[(2-phenylphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 453094
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: N1(Cc2c(c3ccccc3)cccc2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H30N2O/c1-23(2)13-18-12-19(17-25)15-24(14-18)16-21-10-6-7-11-22(21)20-8-4-3-5-9-20/h3-11,18-19,25H,12-17H2,1-2H3/t18-,19+/m1/s1
• InChIKey: AAIZVPCQHYTHAO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[(2-phenylphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[(2-phenylphenyl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(biphenyl-2-ylmethyl)-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9136293
• LogD (pH = 7.4): -0.46975097
• Log P: 3.0606825
• 摩尔折射率: 106.2087 cm^3
• 极化性: 42.76356 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.6
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6