N-[4-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 542863
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C2CN(Cc3ccc(NC(=O)C)cc3)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H34N4O3/c1-20(31)27-23-7-4-21(5-8-23)16-29-10-2-3-24(18-29)30-13-11-28(12-14-30)17-22-6-9-25-26(15-22)33-19-32-25/h4-9,15,24H,2-3,10-14,16-19H2,1H3,(H,27,31)
• InChIKey: JYWXUHWKUMYBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.355081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7951685
• LogD (pH = 7.4): 0.988919
• Log P: 2.8313882
• 摩尔折射率: 131.1236 cm^3
• 极化性: 50.63958 Å^3
• 极化表面积: 57.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 3.42
• LOG S: -1.88
• 极化表面积: 57.28 Å^2