1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(1,2,3,6-tetrahydropyridin-4-yl)ethan-1-one

• ChemBase编号: 854037
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CC2=CCNCC2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CC1=CCNCC1
• InChI: InChI=1S/C22H26N2O2/c25-21-15-24(22(26)13-16-7-10-23-11-8-16)12-9-20(21)19-6-5-17-3-1-2-4-18(17)14-19/h1-7,14,20-21,23,25H,8-13,15H2/t20-,21+/m0/s1
• InChIKey: XBVMAAUMOSPOQM-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]-2-(1,2,3,6-tetrahydropyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(1,2,3,6-tetrahydropyridin-4-yl)ethanone
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(1,2,3,6-tetrahydropyridin-4-ylacetyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4621586
• LogD (pH = 7.4): -0.44015372
• Log P: 1.7232872
• 摩尔折射率: 104.4823 cm^3
• 极化性: 41.626152 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3