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

• ChemBase编号: 707241
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: C(=O)(C1CC1)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)C1CC1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H29FN2O/c1-2-23(20(24)18-8-9-18)15-17-6-4-11-22(14-17)12-10-16-5-3-7-19(21)13-16/h3,5,7,13,17-18H,2,4,6,8-12,14-15H2,1H3
• InChIKey: KCPHCYHSHDDPQX-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)cyclopropanecarboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.26407745
• LogD (pH = 7.4): 1.988684
• Log P: 3.238468
• 摩尔折射率: 96.1614 cm^3
• 极化性: 36.958927 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.32
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6