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

• ChemBase编号: 611217
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N(C(c1scnc1)C)C)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)CN1CCCCC1)C)c1scnc1
• InChI: InChI=1S/C19H25N3OS/c1-15(18-12-20-14-24-18)21(2)19(23)17-8-6-16(7-9-17)13-22-10-4-3-5-11-22/h6-9,12,14-15H,3-5,10-11,13H2,1-2H3
• InChIKey: AUGCQWVNZCFVSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17644036
• LogD (pH = 7.4): 1.4424
• Log P: 2.9952815
• 摩尔折射率: 99.6384 cm^3
• 极化性: 37.892445 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.83
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5