1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 737858
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: n1c(sc(c1)CN1CCC(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C22H24N4O2S/c1-16-24-14-21(29-16)15-26-11-8-17(9-12-26)22(27)25-18-4-6-19(7-5-18)28-20-3-2-10-23-13-20/h2-7,10,13-14,17H,8-9,11-12,15H2,1H3,(H,25,27)
• InChIKey: MKIOHFPOSUFDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02486918
• LogD (pH = 7.4): 1.7952464
• Log P: 2.6189668
• 摩尔折射率: 114.777 cm^3
• 极化性: 43.77229 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.14
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6