5-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 861024
• 分子式: C25H34N2O2S
• 平均质量: 426.61466
• 单一同位素质量: 426.23409934
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H34N2O2S/c1-19-6-3-4-7-22(19)17-26-13-11-21(12-14-26)16-27(18-23-8-5-15-29-23)25(28)24-10-9-20(2)30-24/h3-4,6-7,9-10,21,23H,5,8,11-18H2,1-2H3
• InChIKey: FECKMUKLIBKZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6814167
• LogD (pH = 7.4): 3.1656702
• Log P: 4.9738708
• 摩尔折射率: 125.0536 cm^3
• 极化性: 47.804714 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.29
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7