N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 845772
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c1(c(ccs1)C)CNc1cc(C(=O)NCC2CCN(CC2)CCOC)ccc1
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C22H31N3O2S/c1-17-8-13-28-21(17)16-23-20-5-3-4-19(14-20)22(26)24-15-18-6-9-25(10-7-18)11-12-27-2/h3-5,8,13-14,18,23H,6-7,9-12,15-16H2,1-2H3,(H,24,26)
• InChIKey: GWWNHDQXKULTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 15.118714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0644331
• LogD (pH = 7.4): 1.5523256
• Log P: 3.1115475
• 摩尔折射率: 118.0832 cm^3
• 极化性: 44.20611 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.66
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9