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

• ChemBase编号: 503264
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CN2CCNCC2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CN1CCNCC1
• InChI: InChI=1S/C21H27N3O2/c25-20-14-24(21(26)15-23-11-8-22-9-12-23)10-7-19(20)18-6-5-16-3-1-2-4-17(16)13-18/h1-6,13,19-20,22,25H,7-12,14-15H2/t19-,20+/m0/s1
• InChIKey: XVBYBIHGTYIVEB-VQTJNVASSA-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]-2-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(piperazin-1-yl)ethanone
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(piperazin-1-ylacetyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9881461
• LogD (pH = 7.4): -0.48655137
• Log P: 1.03635
• 摩尔折射率: 102.964 cm^3
• 极化性: 41.536983 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 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: -3.68
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3