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

• ChemBase编号: 537537
• 分子式: C24H32N2O3S
• 平均质量: 428.58748
• 单一同位素质量: 428.21336389
• SMILES: C(=O)(NC(c1sccc1)C)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C24H32N2O3S/c1-17(23-8-5-15-30-23)25-24(27)18-9-10-21(22(16-18)28-2)29-20-11-13-26(14-12-20)19-6-3-4-7-19/h5,8-10,15-17,19-20H,3-4,6-7,11-14H2,1-2H3,(H,25,27)
• InChIKey: PKAVJBXHKZEWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.633192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8048129
• LogD (pH = 7.4): 2.1516228
• Log P: 4.1676574
• 摩尔折射率: 120.7451 cm^3
• 极化性: 46.767376 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.93
• LOG S: -5.81
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6