2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 345733
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(C(=O)NCC2OCCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1CCCO1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N2O4/c1-27-19-8-9-22(21(15-19)23(26)24-16-20-7-4-14-28-20)29-18-10-12-25(13-11-18)17-5-2-3-6-17/h8-9,15,17-18,20H,2-7,10-14,16H2,1H3,(H,24,26)
• InChIKey: OJWQGKJXBCIQHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.692846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84065175
• LogD (pH = 7.4): 0.47963881
• Log P: 2.5323167
• 摩尔折射率: 113.0785 cm^3
• 极化性: 44.015873 Å^3
• 极化表面积: 60.03 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: 2.93
• LOG S: -4.51
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6