[(3R,5R)-5-[(dimethylamino)methyl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 617037
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C20H31N3O2/c1-21(2)12-16-11-17(15-24)14-23(13-16)20(25)18-5-7-19(8-6-18)22-9-3-4-10-22/h5-8,16-17,24H,3-4,9-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NTLSGCNUSBAMDE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[4-(1-pyrrolidinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1058097
• LogD (pH = 7.4): -0.81206113
• Log P: 1.2838941
• 摩尔折射率: 103.3712 cm^3
• 极化性: 38.925674 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.28
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5