3-[(3R,4S)-4-(dimethylamino)-1-(pyridin-4-ylmethyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 767497
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1ccncc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1ccncc1
• InChI: InChI=1S/C16H27N3O/c1-18(2)16-7-10-19(13-15(16)4-3-11-20)12-14-5-8-17-9-6-14/h5-6,8-9,15-16,20H,3-4,7,10-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: NEMRTAARJJGDFY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(pyridin-4-ylmethyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(pyridin-4-ylmethyl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(pyridin-4-ylmethyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.38053
• LogD (pH = 7.4): -2.3537805
• Log P: 0.6555585
• 摩尔折射率: 83.442 cm^3
• 极化性: 32.636894 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: 0.56
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6