(3S,4S)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 587551
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)C1CCN(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C1CCN(CC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H36N4O/c1-17-12-18(2)14-20(13-17)24-6-4-19(5-7-24)26-15-21(22(27)16-26)25-10-8-23(3)9-11-25/h12-14,19,21-22,27H,4-11,15-16H2,1-3H3/t21-,22-/m0/s1
• InChIKey: XAXNCIFMPQNKKD-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.08226
• LogD (pH = 7.4): -0.09721679
• Log P: 2.2586098
• 摩尔折射率: 113.753 cm^3
• 极化性: 43.807888 Å^3
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.04
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 3