1-amino-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 543850
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: C(=O)(C1(N)CCCC1)NCC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(C1(N)CCCC1)NCC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H28FN3O/c20-17-8-2-1-7-16(17)14-23-11-5-6-15(13-23)12-22-18(24)19(21)9-3-4-10-19/h1-2,7-8,15H,3-6,9-14,21H2,(H,22,24)
• InChIKey: VQBTVNWZYSVOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclopentane-1-carboxamide
• 别名: 1-amino-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.003504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1006262
• LogD (pH = 7.4): 0.13537957
• Log P: 2.2482455
• 摩尔折射率: 94.1746 cm^3
• 极化性: 36.719402 Å^3
• 极化表面积: 58.36 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: 2
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5