N-{4-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}acetamide

• ChemBase编号: 470222
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C22H31N5O2S/c1-16(28)23-19-7-5-17(6-8-19)14-27-11-9-18(10-12-27)21-24-25-22(26(21)2)30-15-20-4-3-13-29-20/h5-8,18,20H,3-4,9-15H2,1-2H3,(H,23,28)
• InChIKey: NLOYOBIORMPCSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}acetamide
• 别名: N-{4-[(4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7384453
• LogD (pH = 7.4): 1.0075487
• Log P: 2.1612449
• 摩尔折射率: 124.4584 cm^3
• 极化性: 46.510006 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -5.47
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7