4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 469218
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2sccc2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cccs1
• InChI: InChI=1S/C21H26N2O4S/c1-26-13-10-20(24)23-11-8-18(9-12-23)27-17-6-4-16(5-7-17)21(25)22-15-19-3-2-14-28-19/h2-7,14,18H,8-13,15H2,1H3,(H,22,25)
• InChIKey: HKFIJXRASSUABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.885313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8438368
• LogD (pH = 7.4): 1.843837
• Log P: 1.843837
• 摩尔折射率: 108.8739 cm^3
• 极化性: 41.701622 Å^3
• 极化表面积: 67.87 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: 1.86
• LOG S: -4.72
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7