2-methoxy-N-[3-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 458377
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(CC2)NCCc2sccc2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCCc1cccs1
• InChI: InChI=1S/C25H29N3O2S/c1-30-24-10-3-2-9-23(24)25(29)27-20-6-4-7-21(18-20)28-15-12-19(13-16-28)26-14-11-22-8-5-17-31-22/h2-10,17-19,26H,11-16H2,1H3,(H,27,29)
• InChIKey: QQZDCWDYVWDTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[3-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2-methoxy-N-[3-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2-methoxy-N-[3-(4-{[2-(2-thienyl)ethyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.982491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3610482
• LogD (pH = 7.4): 2.0296197
• Log P: 4.585277
• 摩尔折射率: 129.0076 cm^3
• 极化性: 48.447678 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.97
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7