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

• ChemBase编号: 710481
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C2CN(CC(=O)NC)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CNC(=O)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H30N4O3/c1-21-20(25)14-23-6-2-3-17(13-23)24-9-7-22(8-10-24)12-16-4-5-18-19(11-16)27-15-26-18/h4-5,11,17H,2-3,6-10,12-15H2,1H3,(H,21,25)
• InChIKey: JNMYEVIVFGQDGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0171168
• LogD (pH = 7.4): -0.29324576
• Log P: 0.76392144
• 摩尔折射率: 104.4515 cm^3
• 极化性: 41.06154 Å^3
• 极化表面积: 57.28 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.27
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5