N-[(3-methoxyphenyl)methyl]-3-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-3-yl)propanamide

• ChemBase编号: 417056
• 分子式: C21H29N5O3S
• 平均质量: 431.55166
• 单一同位素质量: 431.19911081
• SMILES: n1(c(nnc1)SCC(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CSc1nncn1C
• InChI: InChI=1S/C21H29N5O3S/c1-25-15-23-24-21(25)30-14-20(28)26-10-4-6-16(13-26)8-9-19(27)22-12-17-5-3-7-18(11-17)29-2/h3,5,7,11,15-16H,4,6,8-10,12-14H2,1-2H3,(H,22,27)
• InChIKey: CVHUHMYEFPFBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-(1-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-3-yl)propanamide
• 别名: N-(3-methoxybenzyl)-3-(1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.337671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.005172
• LogD (pH = 7.4): 1.0052946
• Log P: 1.0052961
• 摩尔折射率: 119.4814 cm^3
• 极化性: 45.181103 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -4.42
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8