2-methyl-4-{3-[2-(pyridin-2-yl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 487180
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-22(2,26)13-12-17-8-7-9-18(16-17)21(25)24-15-6-4-11-20(24)19-10-3-5-14-23-19/h3,5,7-10,14,16,20,26H,4,6,11-13,15H2,1-2H3
• InChIKey: KFPFBXAMPKWSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[2-(pyridin-2-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[2-(pyridin-2-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 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: 40.083164 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