N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 399006
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)C1NCC=C1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)C1C=CCN1)C
• InChI: InChI=1S/C20H28FN3O/c1-23(20(25)19-6-3-10-22-19)15-17-8-12-24(13-9-17)11-7-16-4-2-5-18(21)14-16/h2-6,14,17,19,22H,7-13,15H2,1H3
• InChIKey: NEJKJNNHSVKCPF-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-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8855002
• LogD (pH = 7.4): -0.77796364
• Log P: 2.1364045
• 摩尔折射率: 100.3416 cm^3
• 极化性: 38.244576 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.86
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6