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

• ChemBase编号: 730319
• 分子式: C27H32FN3O2
• 平均质量: 449.5602832
• 单一同位素质量: 449.2478555
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C27H32FN3O2/c28-24-9-3-1-7-22(24)18-30-13-11-20(12-14-30)17-31(19-23-8-5-15-33-23)27(32)26-16-21-6-2-4-10-25(21)29-26/h1-4,6-7,9-10,16,20,23,29H,5,8,11-15,17-19H2
• InChIKey: SASCWMVJNOPLAD-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)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.326205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5734166
• LogD (pH = 7.4): 3.3399968
• Log P: 4.0631723
• 摩尔折射率: 129.2466 cm^3
• 极化性: 50.473244 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 4.49
• LOG S: -5.21
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7