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

• ChemBase编号: 613346
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H28N2O3/c1-22(2,26)11-8-17-5-3-6-18(15-17)21(25)24-13-9-19(10-14-24)27-20-7-4-12-23-16-20/h3-7,12,15-16,19,26H,8-11,13-14H2,1-2H3
• InChIKey: VCESIBMDDFBNBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3005676
• LogD (pH = 7.4): 2.3678613
• Log P: 2.3688087
• 摩尔折射率: 105.986 cm^3
• 极化性: 40.760387 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: 1.92
• LOG S: -3.53
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6