N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 380646
• 分子式: C24H31FN2O2S
• 平均质量: 430.5785432
• 单一同位素质量: 430.20902746
• SMILES: C(=O)(c1c(ccs1)C)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1sccc1C)CC1CCCO1
• InChI: InChI=1S/C24H31FN2O2S/c1-18-10-14-30-23(18)24(28)27(17-21-6-4-13-29-21)15-19-8-11-26(12-9-19)16-20-5-2-3-7-22(20)25/h2-3,5,7,10,14,19,21H,4,6,8-9,11-13,15-17H2,1H3
• InChIKey: RDKVUINHKDNMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3-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): 1.9809563
• LogD (pH = 7.4): 3.747541
• Log P: 4.470712
• 摩尔折射率: 120.2137 cm^3
• 极化性: 45.702885 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: -4.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7