N-[(2-chlorophenyl)methyl]-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 665138
• 分子式: C19H23ClN4O2S
• 平均质量: 406.92952
• 单一同位素质量: 406.12302468
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H23ClN4O2S/c1-13-18(27-23-22-13)19(26)24-10-4-5-14(12-24)8-9-17(25)21-11-15-6-2-3-7-16(15)20/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,21,25)
• InChIKey: VEIAMKYXPAKBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.158677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.653271
• LogD (pH = 7.4): 2.6532712
• Log P: 2.6532712
• 摩尔折射率: 107.2207 cm^3
• 极化性: 40.45847 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: 1.74
• LOG S: -4.63
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6