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

• ChemBase编号: 622173
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCOc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCOc1cccnc1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H33N3O4/c1-30-21-8-9-24(32-20-10-14-28(15-11-20)19-5-2-3-6-19)23(17-21)25(29)27-13-16-31-22-7-4-12-26-18-22/h4,7-9,12,17-20H,2-3,5-6,10-11,13-16H2,1H3,(H,27,29)
• InChIKey: PHGLDNZUTQTSOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.696589
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9021481
• LogD (pH = 7.4): 0.48645526
• Log P: 2.5401049
• 摩尔折射率: 123.2191 cm^3
• 极化性: 47.89978 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.81
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 8