[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 504874
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H29N3O3/c26-14-16-5-7-24(8-6-16)11-19-12-25(13-20(19)15-27)22(28)18-9-17-3-1-2-4-21(17)23-10-18/h1-4,9-10,16,19-20,26-27H,5-8,11-15H2/t19-,20-/m1/s1
• InChIKey: NGZLPHPXDOHLIR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(quinolin-3-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.1405115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9637678
• LogD (pH = 7.4): -1.3922935
• Log P: 0.26179913
• 摩尔折射率: 109.2642 cm^3
• 极化性: 43.18431 Å^3
• 极化表面积: 76.9 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: 2
• Log P: 0.04
• LOG S: -3.34
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5