3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 734086
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1c(c(sc1)CCC(=O)NCC(N1CCCCC1)c1cnccc1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-15-18(25-14-22-15)7-8-19(24)21-13-17(16-6-5-9-20-12-16)23-10-3-2-4-11-23/h5-6,9,12,14,17H,2-4,7-8,10-11,13H2,1H3,(H,21,24)
• InChIKey: SXGRQPUQDRMUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.331714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44964796
• LogD (pH = 7.4): 1.2822016
• Log P: 1.830477
• 摩尔折射率: 100.7105 cm^3
• 极化性: 38.973934 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.32
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7