[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 774501
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-22(2)13-19-14-24(15-20(19)16-25)21(26)18-8-6-17(7-9-18)12-23-10-4-3-5-11-23/h6-9,19-20,25H,3-5,10-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: IKRGITVXNNNGKR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.348284
• LogD (pH = 7.4): -2.2471194
• Log P: 1.117247
• 摩尔折射率: 107.4853 cm^3
• 极化性: 41.15382 Å^3
• 极化表面积: 47.02 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: -0.07
• LOG S: -3.07
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6