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

• ChemBase编号: 480877
• 分子式: C23H29FN2O2S
• 平均质量: 416.5519632
• 单一同位素质量: 416.1933774
• SMILES: C(=O)(c1cscc1)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1ccsc1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H29FN2O2S/c24-22-6-2-1-4-19(22)15-25-10-7-18(8-11-25)14-26(16-21-5-3-12-28-21)23(27)20-9-13-29-17-20/h1-2,4,6,9,13,17-18,21H,3,5,7-8,10-12,14-16H2
• InChIKey: RSAYGVYDUREZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3350954
• LogD (pH = 7.4): 3.10168
• Log P: 3.824851
• 摩尔折射率: 115.3884 cm^3
• 极化性: 43.94275 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: 3.87
• LOG S: -4.24
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7