N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)oxolane-2-carboxamide

• ChemBase编号: 568217
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N(C(=O)C1OCCC1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1CCCO1)CC(C)C
• InChI: InChI=1S/C23H36N2O3/c1-18(2)15-25(23(26)22-9-6-14-28-22)16-19-10-12-24(13-11-19)17-20-7-4-5-8-21(20)27-3/h4-5,7-8,18-19,22H,6,9-17H2,1-3H3
• InChIKey: OVOHPEOGAJBBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)oxolane-2-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)oxolane-2-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.948505
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3655036
• LogD (pH = 7.4): 2.1302545
• Log P: 3.1592078
• 摩尔折射率: 113.0881 cm^3
• 极化性: 44.277912 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -2.05
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6