3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(2-phenoxyethyl)benzamide

• ChemBase编号: 326387
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(c1cc(OC2CCN(CC2)C2CCCC2)ccc1)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1)CCOc1ccccc1
• InChI: InChI=1S/C26H34N2O3/c1-27(18-19-30-23-11-3-2-4-12-23)26(29)21-8-7-13-25(20-21)31-24-14-16-28(17-15-24)22-9-5-6-10-22/h2-4,7-8,11-13,20,22,24H,5-6,9-10,14-19H2,1H3
• InChIKey: ODFGHXMDYHJKDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7565392
• LogD (pH = 7.4): 2.049352
• Log P: 4.1391244
• 摩尔折射率: 123.8095 cm^3
• 极化性: 48.12124 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8