1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-3-ethoxypropan-1-one

• ChemBase编号: 434335
• 分子式: C14H25NO3
• 平均质量: 255.3532
• 单一同位素质量: 255.18344367
• SMILES: N1(C(=O)CCOCC)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: CCOCCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C14H25NO3/c1-3-18-9-6-13(16)15-8-7-14(17,11(2)10-15)12-4-5-12/h11-12,17H,3-10H2,1-2H3/t11-,14+/m1/s1
• InChIKey: COLRIOJGFQWLJB-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-3-ethoxypropan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-3-ethoxypropan-1-one
• 别名: (3R*,4R*)-4-cyclopropyl-1-(3-ethoxypropanoyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2794485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33849195
• LogD (pH = 7.4): 0.33849204
• Log P: 0.3384921
• 摩尔折射率: 70.133 cm^3
• 极化性: 27.591936 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: 1.15
• LOG S: -2.04
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5