N-(2H-1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 838641
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: C(=O)(N1CCC(CC1)(CO)CCOc1ccccc1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O5/c25-15-22(10-13-27-18-4-2-1-3-5-18)8-11-24(12-9-22)21(26)23-17-6-7-19-20(14-17)29-16-28-19/h1-7,14,25H,8-13,15-16H2,(H,23,26)
• InChIKey: DFPFABDACBIEDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.475533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4466991
• LogD (pH = 7.4): 2.4466987
• Log P: 2.4466991
• 摩尔折射率: 108.888 cm^3
• 极化性: 41.880054 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -4.19
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6