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

• ChemBase编号: 775028
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: N1(C(=O)c2nsnc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C19H25N5O2S/c1-23(12-9-16-6-2-3-10-20-16)18(25)8-7-15-5-4-11-24(14-15)19(26)17-13-21-27-22-17/h2-3,6,10,13,15H,4-5,7-9,11-12,14H2,1H3
• InChIKey: AWKRUXCERJVNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.245496
• LogD (pH = 7.4): 1.2888851
• Log P: 1.2894696
• 摩尔折射率: 105.0635 cm^3
• 极化性: 39.599834 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -3.18
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 7