(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 331192
• 分子式: C17H26ClN3O
• 平均质量: 323.86084
• 单一同位素质量: 323.17644015
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(Cl)cc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H26ClN3O/c1-19-8-10-21(11-9-19)16-6-7-20(13-17(16)22)12-14-2-4-15(18)5-3-14/h2-5,16-17,22H,6-13H2,1H3/t16-,17-/m1/s1
• InChIKey: IVKJKKBRMGKCLC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-chlorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(4-chlorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(4-chlorobenzyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8108819
• LogD (pH = 7.4): 0.33623877
• Log P: 1.7023183
• 摩尔折射率: 92.0038 cm^3
• 极化性: 36.18421 Å^3
• 极化表面积: 29.95 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: 1.38
• LOG S: -0.99
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3