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

• ChemBase编号: 468067
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(c2nccc(c2)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1nccc(c1)C
• InChI: InChI=1S/C18H29N3O2/c1-14-2-5-19-18(8-14)21-10-16(17(11-21)13-23)9-20-6-3-15(12-22)4-7-20/h2,5,8,15-17,22-23H,3-4,6-7,9-13H2,1H3/t16-,17-/m1/s1
• InChIKey: DUCMISVQTJGCPI-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6185842
• LogD (pH = 7.4): -1.0961797
• Log P: 0.8044024
• 摩尔折射率: 94.0975 cm^3
• 极化性: 35.738514 Å^3
• 极化表面积: 59.83 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: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -0.82
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5