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

• ChemBase编号: 391165
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: C(=O)(N(Cc1cscc1)C)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C21H26N2O4S/c1-22(13-16-9-12-28-15-16)21(25)17-3-5-18(6-4-17)27-19-7-10-23(11-8-19)20(24)14-26-2/h3-6,9,12,15,19H,7-8,10-11,13-14H2,1-2H3
• InChIKey: DAFJJCPRIFLJDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6980609
• LogD (pH = 7.4): 1.698061
• Log P: 1.698061
• 摩尔折射率: 109.2871 cm^3
• 极化性: 41.698814 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.93
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6