4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 513307
• 分子式: C19H29ClN2O2
• 平均质量: 352.89876
• 单一同位素质量: 352.19175586
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H29ClN2O2/c1-21(2)11-16-10-17(14-23)13-22(12-16)19(24)5-3-4-15-6-8-18(20)9-7-15/h6-9,16-17,23H,3-5,10-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: HDNCZMCDEYGCGP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
• 别名: {(3S*,5R*)-1-[4-(4-chlorophenyl)butanoyl]-5-[(dimethylamino)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1407127
• LogD (pH = 7.4): 0.1475083
• Log P: 2.2434
• 摩尔折射率: 99.4598 cm^3
• 极化性: 38.754524 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7