(3R,4R)-1-{[3-(furan-2-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 682541
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c3occc3)ccc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H29N3O2/c1-22-9-11-24(12-10-22)19-7-8-23(16-20(19)25)15-17-4-2-5-18(14-17)21-6-3-13-26-21/h2-6,13-14,19-20,25H,7-12,15-16H2,1H3/t19-,20-/m1/s1
• InChIKey: WCDWKOVHSIPCPD-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-(furan-2-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[3-(furan-2-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[3-(2-furyl)benzyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3444812
• LogD (pH = 7.4): -0.0083388565
• Log P: 1.8057456
• 摩尔折射率: 104.7261 cm^3
• 极化性: 42.17467 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.06
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 4