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

• ChemBase编号: 640090
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: C(=O)(N(Cc1nc(cs1)C)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C18H23N3OS/c1-13-12-23-17(20-13)11-21(2)18(22)15-6-3-5-14(9-15)16-7-4-8-19-10-16/h3,5-6,9,12,16,19H,4,7-8,10-11H2,1-2H3
• InChIKey: ZQXWPZKSLMNJSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1741418
• LogD (pH = 7.4): -0.43053833
• Log P: 2.0420594
• 摩尔折射率: 94.0133 cm^3
• 极化性: 35.893703 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.52
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4