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

• ChemBase编号: 834471
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(c1nccnc1)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnccn1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O/c1-2-26(21(27)20-14-23-9-10-24-20)16-18-6-4-11-25(15-18)12-8-17-5-3-7-19(22)13-17/h3,5,7,9-10,13-14,18H,2,4,6,8,11-12,15-16H2,1H3
• InChIKey: YEMQOAOQIQVAEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64186513
• LogD (pH = 7.4): 1.1026601
• Log P: 2.2633514
• 摩尔折射率: 104.7469 cm^3
• 极化性: 39.763695 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.92
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6