1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 784794
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C21H33N3O2/c1-17-5-4-6-19(15-17)23-13-11-22(12-14-23)9-7-20(25)24-10-8-21(3,26)18(2)16-24/h4-6,15,18,26H,7-14,16H2,1-3H3/t18-,21+/m1/s1
• InChIKey: CZNIINXOIQZSSA-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: (3R*,4S*)-3,4-dimethyl-1-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7036292
• LogD (pH = 7.4): 1.0692779
• Log P: 1.875196
• 摩尔折射率: 106.7564 cm^3
• 极化性: 40.912163 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.04
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4