4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 676496
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H28N4O4/c28-23(19-5-8-27(29)9-6-19)26-7-1-2-20(16-26)25-12-10-24(11-13-25)15-18-3-4-21-22(14-18)31-17-30-21/h3-6,8-9,14,20H,1-2,7,10-13,15-17H2
• InChIKey: DRDUCRNYONGJLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-oxidoisonicotinoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7844104
• LogD (pH = 7.4): -0.058336724
• Log P: 0.47244412
• 摩尔折射率: 117.7451 cm^3
• 极化性: 44.80726 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.29
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 4