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

• ChemBase编号: 728415
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(C(=O)CCOCC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCOCCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H25NO3/c1-2-24-12-10-20(23)21-11-9-18(19(22)14-21)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13,18-19,22H,2,9-12,14H2,1H3/t18-,19+/m0/s1
• InChIKey: MDBNVMWJOIYKDT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-ethoxy-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4S*)-1-(3-ethoxypropanoyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.4621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.100479
• LogD (pH = 7.4): 2.100479
• Log P: 2.1004791
• 摩尔折射率: 94.681 cm^3
• 极化性: 38.049164 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.05
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5