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

• ChemBase编号: 375030
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CCN2CCNCC2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCN1CCNCC1
• InChI: InChI=1S/C22H29N3O2/c26-21-16-25(22(27)8-11-24-13-9-23-10-14-24)12-7-20(21)19-6-5-17-3-1-2-4-18(17)15-19/h1-6,15,20-21,23,26H,7-14,16H2/t20-,21+/m0/s1
• InChIKey: PEGGCNYSIYLSDC-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-(piperazin-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(piperazin-1-yl)propan-1-one
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(3-piperazin-1-ylpropanoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9796216
• LogD (pH = 7.4): -0.6301797
• Log P: 1.2733628
• 摩尔折射率: 107.6634 cm^3
• 极化性: 43.38274 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.79
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4