N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1-(trifluoromethyl)cyclopropane-1-carboxamide

• ChemBase编号: 420702
• 分子式: C16H20F3N3O
• 平均质量: 327.3447096
• 单一同位素质量: 327.15584694
• SMILES: C1(C(F)(F)F)(CC1)C(=O)NCC1CN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1(CC1)C(F)(F)F)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C16H20F3N3O/c17-16(18,19)15(4-5-15)14(23)21-9-13-3-7-22(11-13)10-12-2-1-6-20-8-12/h1-2,6,8,13H,3-5,7,9-11H2,(H,21,23)
• InChIKey: NVPYFZIWKNDSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1-(trifluoromethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1-(trifluoromethyl)cyclopropane-1-carboxamide
• 别名: N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1-(trifluoromethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.27495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.353192
• LogD (pH = 7.4): 0.4052851
• Log P: 1.484821
• 摩尔折射率: 80.2203 cm^3
• 极化性: 30.231565 Å^3
• 极化表面积: 45.23 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: 0.23
• LOG S: -1.79
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5