N-butyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide

• ChemBase编号: 864464
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)NCCCC)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H34N4O2/c1-3-4-11-22-21(26)25-12-5-6-19(17-25)24-15-13-23(14-16-24)18-7-9-20(27-2)10-8-18/h7-10,19H,3-6,11-17H2,1-2H3,(H,22,26)
• InChIKey: MKDLDOTULXFGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-butyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide
• 别名: N-butyl-3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.584144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55661696
• LogD (pH = 7.4): 2.248888
• Log P: 2.6958709
• 摩尔折射率: 109.9484 cm^3
• 极化性: 42.17949 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.25
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3