5-acetyl-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)thiophene-3-carboxamide

• ChemBase编号: 600926
• 分子式: C25H34N2O3S
• 平均质量: 442.61406
• 单一同位素质量: 442.22901396
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)cc(sc1)C(=O)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1csc(c1)C(=O)C)CC(C)C
• InChI: InChI=1S/C25H34N2O3S/c1-18(2)14-27(25(29)22-13-24(19(3)28)31-17-22)15-20-9-11-26(12-10-20)16-21-7-5-6-8-23(21)30-4/h5-8,13,17-18,20H,9-12,14-16H2,1-4H3
• InChIKey: BLRGJXILCGSXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763543
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2465746
• LogD (pH = 7.4): 3.0113258
• Log P: 4.040279
• 摩尔折射率: 127.3116 cm^3
• 极化性: 48.73873 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.67
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7