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

• ChemBase编号: 348690
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: C(=O)(NC(c1nccs1)C)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NC(c1nccs1)C
• InChI: InChI=1S/C23H31N3O3S/c1-16(23-24-11-14-30-23)25-22(27)17-7-8-20(21(15-17)28-2)29-19-9-12-26(13-10-19)18-5-3-4-6-18/h7-8,11,14-16,18-19H,3-6,9-10,12-13H2,1-2H3,(H,25,27)
• InChIKey: XAIUKJPEOYPXHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4974575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22407578
• LogD (pH = 7.4): 1.1229336
• Log P: 3.1389241
• 摩尔折射率: 118.4657 cm^3
• 极化性: 45.90342 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.23
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6