3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 547170
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C21H28N4O2S/c1-16-19(28-15-24-16)5-7-21(27)25-11-8-17(9-12-25)4-6-20(26)23-14-18-3-2-10-22-13-18/h2-3,10,13,15,17H,4-9,11-12,14H2,1H3,(H,23,26)
• InChIKey: DXWUULPKTMXXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.3525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1755168
• LogD (pH = 7.4): 1.2473717
• Log P: 1.2483896
• 摩尔折射率: 110.0528 cm^3
• 极化性: 42.356846 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -4.17
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8