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

• ChemBase编号: 418871
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-22(2,26)14-13-17-9-11-18(12-10-17)21(25)24-16-6-4-8-20(24)19-7-3-5-15-23-19/h3,5,7,9-12,15,20,26H,4,6,8,13-14,16H2,1-2H3
• InChIKey: RMLNVPVTJYUYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[2-(pyridin-2-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[2-(pyridin-2-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(2-pyridinyl)-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): 3.5706017
• LogD (pH = 7.4): 3.5846822
• Log P: 3.584865
• 摩尔折射率: 103.9795 cm^3
• 极化性: 40.083134 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.07
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5