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

• ChemBase编号: 491849
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C1CC1
• Canonical SMILES: CN(CCN(C(=O)C1CC1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H32FN3O/c1-23(2)12-13-25(21(26)18-9-10-18)15-17-6-5-11-24(14-17)16-19-7-3-4-8-20(19)22/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3
• InChIKey: KXBLBLIXXSQYQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7633445
• LogD (pH = 7.4): 0.76131386
• Log P: 2.6116433
• 摩尔折射率: 104.6769 cm^3
• 极化性: 40.401264 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -1.18
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7