{3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-oxopropyl}urea

• ChemBase编号: 513247
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCNC(=O)N)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: NC(=O)NCCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H23N3O3/c20-19(25)21-9-7-18(24)22-10-8-16(17(23)12-22)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16-17,23H,7-10,12H2,(H3,20,21,25)/t16-,17+/m0/s1
• InChIKey: LNQOUZDYGLNKBK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-oxopropyl}urea
• IUPAC传统名: 3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-oxopropylurea
• 别名: N-{3-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-3-oxopropyl}urea

理论计算性质

JChem

• Acid pKa: 14.390099
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.47896376
• LogD (pH = 7.4): 0.4789638
• Log P: 0.47896385
• 摩尔折射率: 94.9592 cm^3
• 极化性: 37.84169 Å^3
• 极化表面积: 95.66 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: 3
• Log P: 1.34
• LOG S: -2.83
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4