1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 523082
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)CCc2cnccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C17H26N2O3/c1-16(2)12-19(10-8-17(16,21)13-22-3)15(20)7-6-14-5-4-9-18-11-14/h4-5,9,11,21H,6-8,10,12-13H2,1-3H3/t17-/m1/s1
• InChIKey: BHANGPRZWLGSQW-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-(3-pyridinyl)propanoyl]-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): 0.5529158
• LogD (pH = 7.4): 0.6435053
• Log P: 0.6448278
• 摩尔折射率: 84.842 cm^3
• 极化性: 33.32354 Å^3
• 极化表面积: 62.66 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: 0.96
• LOG S: -0.95
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5