N-({4-hydroxy-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]azepan-4-yl}methyl)piperidine-1-carboxamide

• ChemBase编号: 392235
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: c1(nnc(s1)C)CN1CCC(CNC(=O)N2CCCCC2)(O)CCC1
• Canonical SMILES: Cc1nnc(s1)CN1CCCC(CC1)(O)CNC(=O)N1CCCCC1
• InChI: InChI=1S/C17H29N5O2S/c1-14-19-20-15(25-14)12-21-8-5-6-17(24,7-11-21)13-18-16(23)22-9-3-2-4-10-22/h24H,2-13H2,1H3,(H,18,23)
• InChIKey: LXEOWLAGPQTNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]azepan-4-yl}methyl)piperidine-1-carboxamide
• IUPAC传统名: N-({4-hydroxy-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]azepan-4-yl}methyl)piperidine-1-carboxamide
• 别名: N-({4-hydroxy-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-azepanyl}methyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.173273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8032668
• LogD (pH = 7.4): -0.4934968
• Log P: -0.36885366
• 摩尔折射率: 99.9638 cm^3
• 极化性: 37.873062 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.38
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4