N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 678820
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(nc(sc1)CCC)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-2-7-18-22-16(14-25-18)19(24)21-13-17(15-8-6-9-20-12-15)23-10-4-3-5-11-23/h6,8-9,12,14,17H,2-5,7,10-11,13H2,1H3,(H,21,24)
• InChIKey: NVXAZPXRAAMBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.591985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89672995
• LogD (pH = 7.4): 2.4927766
• Log P: 2.795953
• 摩尔折射率: 100.8251 cm^3
• 极化性: 38.775726 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: 1.53
• LOG S: -1.82
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7