1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase编号: 615267
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)Cc2c(OC)cccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C18H27NO4/c1-17(2)12-19(10-9-18(17,21)13-22-3)16(20)11-14-7-5-6-8-15(14)23-4/h5-8,21H,9-13H2,1-4H3/t18-/m1/s1
• InChIKey: WVHHNPOINCUTEL-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone
• 别名: (4S)-4-(methoxymethyl)-1-[(2-methoxyphenyl)acetyl]-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2602602
• LogD (pH = 7.4): 1.26026
• Log P: 1.2602603
• 摩尔折射率: 88.8611 cm^3
• 极化性: 34.898354 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.13
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5