1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 795464
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: N1(C(=O)CCn2nccc2C)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CCn1nccc1C
• InChI: InChI=1S/C16H27N3O3/c1-13-5-8-17-19(13)9-6-14(20)18-10-7-16(21,12-22-4)15(2,3)11-18/h5,8,21H,6-7,9-12H2,1-4H3/t16-/m1/s1
• InChIKey: GIRHVKCSJALRDH-MRXNPFEDSA-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-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-(5-methyl-1H-pyrazol-1-yl)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): 0.12221603
• LogD (pH = 7.4): 0.12259555
• Log P: 0.1226007
• 摩尔折射率: 95.9274 cm^3
• 极化性: 32.814083 Å^3
• 极化表面积: 67.59 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: 0.95
• LOG S: -2.27
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5