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

• ChemBase编号: 863258
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1CCC(CC1)Oc1ccncc1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C22H28N2O3/c1-22(2,26)12-7-17-3-5-18(6-4-17)21(25)24-15-10-20(11-16-24)27-19-8-13-23-14-9-19/h3-6,8-9,13-14,20,26H,7,10-12,15-16H2,1-2H3
• InChIKey: KJHFCPZFTKDMJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6485937
• LogD (pH = 7.4): 2.325935
• Log P: 2.3688087
• 摩尔折射率: 105.986 cm^3
• 极化性: 40.757042 Å^3
• 极化表面积: 62.66 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: 1.85
• LOG S: -3.47
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6