N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 519639
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(C(=O)NCc2cc3c(OCO3)cc2)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-15-2-5-17(6-3-15)27-21(8-10-22-11-9-21)20(24)23-13-16-4-7-18-19(12-16)26-14-25-18/h2-7,12,22H,8-11,13-14H2,1H3,(H,23,24)
• InChIKey: DZOXBPSGRMRMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.711707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7438348
• LogD (pH = 7.4): 0.26693174
• Log P: 2.4433246
• 摩尔折射率: 100.9416 cm^3
• 极化性: 39.722675 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.83
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 5