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

• ChemBase编号: 621294
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: N(C(=O)c1[nH]ccc1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1[nH]ccc1)CC1CCCO1
• InChI: InChI=1S/C23H30FN3O2/c24-21-7-2-1-5-19(21)16-26-12-9-18(10-13-26)15-27(17-20-6-4-14-29-20)23(28)22-8-3-11-25-22/h1-3,5,7-8,11,18,20,25H,4,6,9-10,12-17H2
• InChIKey: LVHUEZVLZUZRPZ-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-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.756701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5545387
• LogD (pH = 7.4): 2.3211231
• Log P: 3.0442944
• 摩尔折射率: 112.9189 cm^3
• 极化性: 42.982082 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: 0.95
• LOG S: -2.92
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7