2-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 723008
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C2(OCCC2)C)cccn1
• Canonical SMILES: O=C(C1(C)CCCO1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H30N4O2/c1-18-7-3-4-9-20(18)26-12-14-27(15-13-26)21-19(8-5-11-24-21)17-25-22(28)23(2)10-6-16-29-23/h3-5,7-9,11H,6,10,12-17H2,1-2H3,(H,25,28)
• InChIKey: WBEBJNDPZHNFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: 2-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)oxolane-2-carboxamide
• 别名: 2-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.761715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8479908
• LogD (pH = 7.4): 3.507685
• Log P: 3.530749
• 摩尔折射率: 116.6032 cm^3
• 极化性: 43.76432 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.51
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5