2-methyl-4-(4-{[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 732784
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)([C@H]1N(Cc2ccc(CCC(O)(C)C)cc2)CCC1)N1CCCCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1ccc(cc1)CCC(O)(C)C)N1CCCCC1
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)13-12-18-8-10-19(11-9-18)17-24-16-6-7-20(24)21(25)23-14-4-3-5-15-23/h8-11,20,26H,3-7,12-17H2,1-2H3/t20-/m0/s1
• InChIKey: RPNIQTLKHGQPMW-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[(2S)-2-(1-piperidinylcarbonyl)-1-pyrrolidinyl]methyl}phenyl)-2-butanol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59091437
• LogD (pH = 7.4): 2.363584
• Log P: 3.1641872
• 摩尔折射率: 106.9581 cm^3
• 极化性: 41.61551 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6