1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethan-1-one

• ChemBase编号: 510545
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)Cc2c(OCC)cccc2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: CCOc1ccccc1CC(=O)N1C[C@@H](CO)C[C@@H](C1)CN(C)C
• InChI: InChI=1S/C19H30N2O3/c1-4-24-18-8-6-5-7-17(18)10-19(23)21-12-15(11-20(2)3)9-16(13-21)14-22/h5-8,15-16,22H,4,9-14H2,1-3H3/t15-,16+/m1/s1
• InChIKey: XXGLBYPIUVDGFF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(2-ethoxyphenyl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4347577
• LogD (pH = 7.4): -1.146537
• Log P: 0.9493548
• 摩尔折射率: 96.6648 cm^3
• 极化性: 37.56659 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.7
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7