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

• ChemBase编号: 517078
• 分子式: C24H31FN2O2S
• 平均质量: 430.5785432
• 单一同位素质量: 430.20902746
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H31FN2O2S/c1-18-8-9-23(30-18)24(28)27(17-21-6-4-14-29-21)15-19-10-12-26(13-11-19)16-20-5-2-3-7-22(20)25/h2-3,5,7-9,19,21H,4,6,10-17H2,1H3
• InChIKey: VDXQPISFSJSYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-5-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): 2.1133957
• LogD (pH = 7.4): 3.8799803
• Log P: 4.6031513
• 摩尔折射率: 120.2288 cm^3
• 极化性: 45.706562 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: 4.36
• LOG S: -4.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7