3-chloro-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 352951
• 分子式: C18H19ClFN3O
• 平均质量: 347.8143632
• 单一同位素质量: 347.12006814
• SMILES: c1(C(=O)NCC2CN(Cc3c(F)cccc3)CC2)c(Cl)cncc1
• Canonical SMILES: Fc1ccccc1CN1CCC(C1)CNC(=O)c1ccncc1Cl
• InChI: InChI=1S/C18H19ClFN3O/c19-16-10-21-7-5-15(16)18(24)22-9-13-6-8-23(11-13)12-14-3-1-2-4-17(14)20/h1-5,7,10,13H,6,8-9,11-12H2,(H,22,24)
• InChIKey: ZGDVOBVOHMQELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: 3-chloro-N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.898106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17747054
• LogD (pH = 7.4): 1.5947797
• Log P: 2.3855045
• 摩尔折射率: 93.0793 cm^3
• 极化性: 35.283848 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5