N-methyl-N-(piperidin-3-ylmethyl)-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase编号: 356286
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N(CC1CNCCC1)C)c1cc(NCc2sccc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)NCc1cccs1)CC1CCCNC1
• InChI: InChI=1S/C19H25N3OS/c1-22(14-15-5-3-9-20-12-15)19(23)16-6-2-7-17(11-16)21-13-18-8-4-10-24-18/h2,4,6-8,10-11,15,20-21H,3,5,9,12-14H2,1H3
• InChIKey: KLMOOVKJWNMTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(piperidin-3-ylmethyl)-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-methyl-N-(piperidin-3-ylmethyl)-3-[(thiophen-2-ylmethyl)amino]benzamide
• 别名: N-methyl-N-(piperidin-3-ylmethyl)-3-[(2-thienylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 19.250216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7014473
• LogD (pH = 7.4): -0.15568067
• Log P: 2.5272865
• 摩尔折射率: 101.5017 cm^3
• 极化性: 38.071384 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.4
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6