N-[2-({4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)ethyl]acetamide

• ChemBase编号: 462775
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCNC(=O)C)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C22H33N3O4/c1-16(26)23-11-12-24-22(27)17-7-8-20(21(15-17)28-2)29-19-9-13-25(14-10-19)18-5-3-4-6-18/h7-8,15,18-19H,3-6,9-14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: UZOSTQSMFUZWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)ethyl]acetamide
• IUPAC传统名: N-[2-({4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)ethyl]acetamide
• 别名: N-[2-(acetylamino)ethyl]-4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.510243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2273207
• LogD (pH = 7.4): -0.88067776
• Log P: 1.1355904
• 摩尔折射率: 112.2174 cm^3
• 极化性: 43.42803 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.41
• LOG S: -3.67
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7