N-cyclopropyl-1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 475918
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(F)cccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1F)NC1CC1
• InChI: InChI=1S/C21H30FN3O/c22-20-6-2-1-4-16(20)14-24-12-9-19(10-13-24)25-11-3-5-17(15-25)21(26)23-18-7-8-18/h1-2,4,6,17-19H,3,5,7-15H2,(H,23,26)
• InChIKey: AGZLTFUQCUAEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-fluorobenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.827134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1647794
• LogD (pH = 7.4): -0.40429312
• Log P: 2.1954668
• 摩尔折射率: 102.4262 cm^3
• 极化性: 39.67366 Å^3
• 极化表面积: 35.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.61
• 极化表面积: 35.58 Å^2