1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 580397
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)CCN2CCCC2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCN1CCCC1
• InChI: InChI=1S/C22H28N2O2/c25-21-16-24(22(26)10-13-23-11-3-4-12-23)14-9-20(21)19-8-7-17-5-1-2-6-18(17)15-19/h1-2,5-8,15,20-21,25H,3-4,9-14,16H2/t20-,21+/m0/s1
• InChIKey: RHOAMTGWCHDYKZ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(3-pyrrolidin-1-ylpropanoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1531947
• LogD (pH = 7.4): 0.17965391
• Log P: 2.2150886
• 摩尔折射率: 104.449 cm^3
• 极化性: 41.861168 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4