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

• ChemBase编号: 422494
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(F)ccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccc(c1)F)NC1CC1
• InChI: InChI=1S/C21H30FN3O/c22-18-5-1-3-16(13-18)14-24-11-8-20(9-12-24)25-10-2-4-17(15-25)21(26)23-19-6-7-19/h1,3,5,13,17,19-20H,2,4,6-12,14-15H2,(H,23,26)
• InChIKey: GAYIABVHINHIKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.872319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3077805
• LogD (pH = 7.4): -0.4523827
• Log P: 2.1954668
• 摩尔折射率: 102.4262 cm^3
• 极化性: 39.673794 Å^3
• 极化表面积: 35.58 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: 2.36
• LOG S: -2.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5