2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 730118
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CN2[C@@H](CCC[C@@H]2C)C)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C21H31N3O3/c1-16-7-6-8-17(2)24(16)15-20(25)22-11-13-23(14-12-22)21(26)18-9-4-5-10-19(18)27-3/h4-5,9-10,16-17H,6-8,11-15H2,1-3H3/t16-,17+
• InChIKey: DKWXLOGEYBDUFR-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-{[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]acetyl}-4-(2-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0811927
• LogD (pH = 7.4): 0.67607874
• Log P: 1.7625955
• 摩尔折射率: 106.1229 cm^3
• 极化性: 40.90073 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.84
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4