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

• ChemBase编号: 550467
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(CN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCCC1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)13-12-18-8-10-19(11-9-18)21(25)24-16-4-3-7-20(24)17-23-14-5-6-15-23/h8-11,20,26H,3-7,12-17H2,1-2H3
• InChIKey: JGDQONLPQRJFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

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): 0.066935904
• LogD (pH = 7.4): 1.6594247
• Log P: 3.2688453
• 摩尔折射率: 107.531 cm^3
• 极化性: 41.397118 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: 2.24
• LOG S: -3.73
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6