(4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 379884
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1([C@](CCN(C1)Cc1ccc(Cn2nccc2)cc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H29N3O2/c1-19(2)15-22(12-9-20(19,24)16-25-3)13-17-5-7-18(8-6-17)14-23-11-4-10-21-23/h4-8,10-11,24H,9,12-16H2,1-3H3/t20-/m1/s1
• InChIKey: NCYQDNQYFPMHFV-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8216799
• LogD (pH = 7.4): 0.8703948
• Log P: 2.2335036
• 摩尔折射率: 111.5334 cm^3
• 极化性: 39.011852 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.97
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6