N-[(3-chlorophenyl)methyl]-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 364840
• 分子式: C18H21ClN4O2S
• 平均质量: 392.90294
• 单一同位素质量: 392.10737461
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cc(Cl)ccc2)nnsc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)c1csnn1
• InChI: InChI=1S/C18H21ClN4O2S/c19-15-3-1-2-14(10-15)11-20-17(24)5-4-13-6-8-23(9-7-13)18(25)16-12-26-22-21-16/h1-3,10,12-13H,4-9,11H2,(H,20,24)
• InChIKey: CAAWVOBTUOSFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-[1-(1,2,3-thiadiazol-4-ylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.438478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6973581
• LogD (pH = 7.4): 2.6973581
• Log P: 2.6973581
• 摩尔折射率: 102.5501 cm^3
• 极化性: 38.70094 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.79
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6