N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 761358
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: c1(nsnc1)C(=O)NCC(Oc1ccc(CN2CCC(CC2)c2ccccc2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1nsnc1
• InChI: InChI=1S/C24H28N4O2S/c1-18(15-25-24(29)23-16-26-31-27-23)30-22-9-7-19(8-10-22)17-28-13-11-21(12-14-28)20-5-3-2-4-6-20/h2-10,16,18,21H,11-15,17H2,1H3,(H,25,29)
• InChIKey: XYLHVJAVGADXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-(2-{4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}propyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.520013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89357466
• LogD (pH = 7.4): 2.491929
• Log P: 4.0890746
• 摩尔折射率: 124.7366 cm^3
• 极化性: 47.272995 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 5.03
• LOG S: -5.3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8