(3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinolin-5-ylmethyl)piperidin-3-ol

• ChemBase编号: 787558
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1([C@H]2[C@@H](CN(Cc3c4c(nccc4)ccc3)CC2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H28N4O/c1-22-10-12-24(13-11-22)19-7-9-23(15-20(19)25)14-16-4-2-6-18-17(16)5-3-8-21-18/h2-6,8,19-20,25H,7,9-15H2,1H3/t19-,20-/m1/s1
• InChIKey: CWUCPHRPNLEFNJ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinolin-5-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinolin-5-ylmethyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-(5-quinolinylmethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1892776
• LogD (pH = 7.4): -0.928722
• Log P: 1.2559283
• 摩尔折射率: 101.1203 cm^3
• 极化性: 40.990818 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.03
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3