N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 401478
• 分子式: C19H26N4OS2
• 平均质量: 390.56594
• 单一同位素质量: 390.15480347
• SMILES: s1c(nnc1C)SCCCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C19H26N4OS2/c1-15-21-22-19(26-15)25-13-5-10-20-18(24)17-8-6-16(7-9-17)14-23-11-3-2-4-12-23/h6-9H,2-5,10-14H2,1H3,(H,20,24)
• InChIKey: ZXDIWXYUNUPPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.936108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36664486
• LogD (pH = 7.4): 1.2498618
• Log P: 2.8078058
• 摩尔折射率: 111.7255 cm^3
• 极化性: 41.87913 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.32
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8