(3R,4R)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 621553
• 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(OC3CCCC3)cc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C22H35N3O2/c1-23-12-14-25(15-13-23)21-10-11-24(17-22(21)26)16-18-6-8-20(9-7-18)27-19-4-2-3-5-19/h6-9,19,21-22,26H,2-5,10-17H2,1H3/t21-,22-/m1/s1
• InChIKey: ICGKADKBGPDUIC-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[4-(cyclopentyloxy)benzyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6826217
• LogD (pH = 7.4): 0.6328811
• Log P: 2.2953043
• 摩尔折射率: 110.0754 cm^3
• 极化性: 43.4885 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -1.27
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5