(3S,4S)-N-(furan-2-ylmethyl)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carboxamide

• ChemBase编号: 369049
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)NCc2occc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H22N2O3/c24-20-14-23(21(25)22-13-18-6-3-11-26-18)10-9-19(20)17-8-7-15-4-1-2-5-16(15)12-17/h1-8,11-12,19-20,24H,9-10,13-14H2,(H,22,25)/t19-,20+/m0/s1
• InChIKey: ZUWIEIYKWZSKBQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(furan-2-ylmethyl)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(furan-2-ylmethyl)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carboxamide
• 别名: (3S*,4S*)-N-(2-furylmethyl)-3-hydroxy-4-(2-naphthyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.259062
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3556302
• LogD (pH = 7.4): 2.3556302
• Log P: 2.3556302
• 摩尔折射率: 99.3565 cm^3
• 极化性: 39.411224 Å^3
• 极化表面积: 65.71 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: 3.27
• LOG S: -4.54
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3