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

• ChemBase编号: 367982
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: c1(c(c(ccn1)OC)OC)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C20H33N3O4/c1-25-19-5-7-21-17(20(19)26-2)15-22-8-6-18(16(14-22)4-3-11-24)23-9-12-27-13-10-23/h5,7,16,18,24H,3-4,6,8-15H2,1-2H3/t16-,18+/m1/s1
• InChIKey: ZMRONTMYYLVWAT-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(3,4-dimethoxypyridin-2-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8684146
• LogD (pH = 7.4): -0.73163253
• Log P: 0.20318747
• 摩尔折射率: 104.9207 cm^3
• 极化性: 41.319675 Å^3
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -1.2
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 8