1-(4-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 345646
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(C(=O)C)cc2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H35N3O2/c1-18(27)20-7-5-19(6-8-20)16-24-10-9-22(21(17-24)4-3-15-26)25-13-11-23(2)12-14-25/h5-8,21-22,26H,3-4,9-17H2,1-2H3/t21-,22+/m1/s1
• InChIKey: GITIZEDCLLGCIO-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(4-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.007694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7987556
• LogD (pH = 7.4): -0.7467591
• Log P: 1.2779981
• 摩尔折射率: 112.0518 cm^3
• 极化性: 43.594097 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.27
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7