N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 706897
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)c[nH]cc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1c[nH]cc1)C
• InChI: InChI=1S/C20H26FN3O/c1-23(20(25)18-5-9-22-14-18)15-17-7-11-24(12-8-17)10-6-16-3-2-4-19(21)13-16/h2-5,9,13-14,17,22H,6-8,10-12,15H2,1H3
• InChIKey: DIJOIJLWNSSZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.715202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.06518383
• LogD (pH = 7.4): 1.8035337
• Log P: 2.9943655
• 摩尔折射率: 99.5417 cm^3
• 极化性: 37.41245 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.28
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6