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

• ChemBase编号: 345949
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N(CCc1c(ncs1)C)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CCCNC1)CCc1scnc1C
• InChI: InChI=1S/C19H25N3OS/c1-14-18(24-13-21-14)9-11-22(2)19(23)16-7-5-15(6-8-16)17-4-3-10-20-12-17/h5-8,13,17,20H,3-4,9-12H2,1-2H3
• InChIKey: UNLMOCPHODYVJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8286673
• LogD (pH = 7.4): -0.11628844
• Log P: 2.3899937
• 摩尔折射率: 99.3358 cm^3
• 极化性: 37.73382 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.1
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5