N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 431026
• 分子式: C24H34N2O2S
• 平均质量: 414.60396
• 单一同位素质量: 414.23409934
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C)Cc1cscc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)Cc1ccsc1)CC(C)C
• InChI: InChI=1S/C24H34N2O2S/c1-19(2)15-26(24(27)14-21-10-13-29-18-21)16-20-8-11-25(12-9-20)17-22-6-4-5-7-23(22)28-3/h4-7,10,13,18-20H,8-9,11-12,14-17H2,1-3H3
• InChIKey: NPDRMWRGSKERGK-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)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2-(thiophen-3-yl)acetamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5366529
• LogD (pH = 7.4): 3.3014042
• Log P: 4.3303576
• 摩尔折射率: 121.1761 cm^3
• 极化性: 47.032497 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7