N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase编号: 604419
• 分子式: C23H33N5O2S
• 平均质量: 443.60542
• 单一同位素质量: 443.23549632
• SMILES: n1(c(nnc1)SCC(=O)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC)C
• Canonical SMILES: COCCN(C(=O)CSc1nncn1C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H33N5O2S/c1-26-17-24-25-23(26)31-16-22(29)28(10-11-30-2)15-18-6-5-9-27(14-18)21-12-19-7-3-4-8-20(19)13-21/h3-4,7-8,17-18,21H,5-6,9-16H2,1-2H3
• InChIKey: UVQSIHCDCBLULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.714495
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5482887
• LogD (pH = 7.4): -0.24909805
• Log P: 1.8323042
• 摩尔折射率: 127.7669 cm^3
• 极化性: 48.291187 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.41
• LOG S: -3.88
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8