(1R,3S,5S)-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 530379
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(CC2(c3ncc(cc3)C)CCNCC2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2CC1(CCNCC1)c1ccc(cn1)C
• InChI: InChI=1S/C19H29N3O/c1-14-2-5-18(21-12-14)19(6-8-20-9-7-19)13-22-15-3-4-16(22)11-17(23)10-15/h2,5,12,15-17,20,23H,3-4,6-11,13H2,1H3/t15-,16+,17+
• InChIKey: IYVCWLZLHIYLIW-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.281138
• LogD (pH = 7.4): -3.295898
• Log P: 1.3313237
• 摩尔折射率: 92.5736 cm^3
• 极化性: 36.54803 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -0.83
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3