2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-cyclopentylacetamide

• ChemBase编号: 615798
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NC1CCCC1)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)NC1CCCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H34N2O4/c1-19-5-4-12-29(15-19)16-22-13-20(21-9-11-25-26(14-21)33-18-32-25)8-10-24(22)31-17-27(30)28-23-6-2-3-7-23/h8-11,13-14,19,23H,2-7,12,15-18H2,1H3,(H,28,30)
• InChIKey: FZDXBKOBMXIKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-cyclopentylacetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-cyclopentylacetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 15.0039425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.317112
• LogD (pH = 7.4): 2.9331014
• Log P: 4.4921875
• 摩尔折射率: 127.7973 cm^3
• 极化性: 51.470917 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: 5.3
• LOG S: -4.96
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7