3-[(3R,4S)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 698517
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(c(ncc(c1OC)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C21H35N3O3/c1-16-13-22-19(17(2)21(16)26-3)15-23-7-6-20(18(14-23)5-4-10-25)24-8-11-27-12-9-24/h13,18,20,25H,4-12,14-15H2,1-3H3/t18-,20+/m1/s1
• InChIKey: RZHZRYLCCUFHEL-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(4-methoxy-3,5-dimethylpyridin-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3619013
• LogD (pH = 7.4): 0.21678932
• Log P: 1.3877015
• 摩尔折射率: 108.5399 cm^3
• 极化性: 42.321705 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.76
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 7