2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase编号: 591407
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCc1ncsc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1cscn1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H31N3O3S/c1-28-20-6-7-22(21(14-20)23(27)24-11-8-17-15-30-16-25-17)29-19-9-12-26(13-10-19)18-4-2-3-5-18/h6-7,14-16,18-19H,2-5,8-13H2,1H3,(H,24,27)
• InChIKey: MAUBGUXMRMFPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.723285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55779684
• LogD (pH = 7.4): 0.76273096
• Log P: 2.815478
• 摩尔折射率: 118.822 cm^3
• 极化性: 45.902164 Å^3
• 极化表面积: 63.69 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: 2.73
• LOG S: -5.22
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7