3-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 656244
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(nccc1)N)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cccnc1N
• InChI: InChI=1S/C18H30N4O2/c19-18-16(3-1-6-20-18)14-21-7-5-17(15(13-21)4-2-10-23)22-8-11-24-12-9-22/h1,3,6,15,17,23H,2,4-5,7-14H2,(H2,19,20)/t15-,17+/m1/s1
• InChIKey: NWFBHZNWLWFPDU-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(2-aminopyridin-3-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8855786
• LogD (pH = 7.4): -1.3375474
• Log P: 0.20258968
• 摩尔折射率: 97.5304 cm^3
• 极化性: 37.413677 Å^3
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -0.32
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6