(3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 535942
• 分子式: C18H27NO2
• 平均质量: 289.41248
• 单一同位素质量: 289.20417911
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H27NO2/c1-14-13-19(9-7-18(14,20)8-10-21-2)17-11-15-5-3-4-6-16(15)12-17/h3-6,14,17,20H,7-13H2,1-2H3/t14-,18-/m1/s1
• InChIKey: LQMFTYBJYNMHEW-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.405634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3655397
• LogD (pH = 7.4): -0.1388976
• Log P: 2.0370955
• 摩尔折射率: 86.2747 cm^3
• 极化性: 33.65692 Å^3
• 极化表面积: 32.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.22
• 极化表面积: 32.7 Å^2