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

• ChemBase编号: 597329
• 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)NCc2cscc2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cscc1
• InChI: InChI=1S/C21H26N2O4S/c1-26-12-8-20(24)23-10-6-19(7-11-23)27-18-4-2-17(3-5-18)21(25)22-14-16-9-13-28-15-16/h2-5,9,13,15,19H,6-8,10-12,14H2,1H3,(H,22,25)
• InChIKey: CCQTXKJFVXSHPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.970065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7113974
• LogD (pH = 7.4): 1.7113976
• Log P: 1.7113976
• 摩尔折射率: 109.0898 cm^3
• 极化性: 41.699036 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: -4.63
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7