1-{4-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 725086
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)C1CCN(C(=O)C)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H28N2O2/c1-16(25)23-11-8-20(9-12-23)24-13-10-21(22(26)15-24)19-7-6-17-4-2-3-5-18(17)14-19/h2-7,14,20-22,26H,8-13,15H2,1H3/t21-,22+/m0/s1
• InChIKey: FMWFCAIQBZSMND-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: (3S*,4S*)-1'-acetyl-4-(2-naphthyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.464303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5524675
• LogD (pH = 7.4): -0.023200795
• Log P: 1.707586
• 摩尔折射率: 104.2307 cm^3
• 极化性: 41.78033 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2