3-(3,5-dimethylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 483954
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C24H39N3O2/c1-19-15-20(2)17-21(16-19)6-7-24(29)27-9-8-23(22(18-27)5-4-14-28)26-12-10-25(3)11-13-26/h15-17,22-23,28H,4-14,18H2,1-3H3/t22-,23+/m1/s1
• InChIKey: DYJWTOJYVCGCHU-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 3-[(3R*,4S*)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6224134
• LogD (pH = 7.4): 1.0144355
• Log P: 2.528523
• 摩尔折射率: 120.7129 cm^3
• 极化性: 46.75335 Å^3
• 极化表面积: 47.02 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: 2.08
• LOG S: -3.9
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7