1-{[(3R,4R)-4-(hydroxymethyl)-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 388820
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)C1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H37N3O2/c1-18-4-2-3-5-23(18)25-12-6-21(7-13-25)26-15-19(20(16-26)17-27)14-24-10-8-22(28)9-11-24/h2-5,19-22,27-28H,6-17H2,1H3/t19-,20-/m1/s1
• InChIKey: POHGUURZCPDWFV-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.981488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5965304
• LogD (pH = 7.4): -2.1594324
• Log P: 0.99382263
• 摩尔折射率: 116.574 cm^3
• 极化性: 44.809406 Å^3

Provided by Chembridge

• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.18