N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 635405
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C23H28N4O2S/c1-16-8-9-20-21(11-16)26-23(25-20)30-15-22(28)24-18-6-4-10-27(14-18)13-17-5-3-7-19(12-17)29-2/h3,5,7-9,11-12,18H,4,6,10,13-15H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: DEWOVGGQXHGIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide

理论计算性质

JChem

• Log P: 3.7197864
• 摩尔折射率: 121.4991 cm^3
• 极化性: 48.33399 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.663541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7641381
• LogD (pH = 7.4): 3.4111845

Provided by Chembridge

• Log P: 4.6
• LOG S: -4.59
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2