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

• ChemBase编号: 690420
• 分子式: C26H42N2O3
• 平均质量: 430.62328
• 单一同位素质量: 430.31954321
• SMILES: N(C(=O)C1CC(OCC1)(C)C)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1CCOC(C1)(C)C)CC(C)C
• InChI: InChI=1S/C26H42N2O3/c1-20(2)17-28(25(29)22-12-15-31-26(3,4)16-22)18-21-10-13-27(14-11-21)19-23-8-6-7-9-24(23)30-5/h6-9,20-22H,10-19H2,1-5H3
• InChIKey: JPPDKQAYZGOUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,2-dimethyl-N-(2-methylpropyl)oxane-4-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,2-dimethyl-N-(2-methylpropyl)oxane-4-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.040015
• LogD (pH = 7.4): 2.8047798
• Log P: 3.833733
• 摩尔折射率: 127.1561 cm^3
• 极化性: 49.807144 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: 3.71
• LOG S: -3.51
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6