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

• ChemBase编号: 512498
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(oc(cc1)C)c1c(CN2C[C@H](C[C@@H](C2)CO)CN(C)C)cccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C21H30N2O2/c1-16-8-9-21(25-16)20-7-5-4-6-19(20)14-23-12-17(11-22(2)3)10-18(13-23)15-24/h4-9,17-18,24H,10-15H2,1-3H3/t17-,18+/m1/s1
• InChIKey: PHBDLCXAEWPERF-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.207745
• LogD (pH = 7.4): -0.69191915
• Log P: 2.3204904
• 摩尔折射率: 103.7493 cm^3
• 极化性: 41.312733 Å^3
• 极化表面积: 39.85 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: 2.63
• LOG S: -3.56
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6