N-({1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 731727
• 分子式: C17H22ClFN2O
• 平均质量: 324.8207832
• 单一同位素质量: 324.14046923
• SMILES: c1(CN2CCC(CNC(=O)C3CC3)CC2)c(F)cccc1Cl
• Canonical SMILES: O=C(C1CC1)NCC1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H22ClFN2O/c18-15-2-1-3-16(19)14(15)11-21-8-6-12(7-9-21)10-20-17(22)13-4-5-13/h1-3,12-13H,4-11H2,(H,20,22)
• InChIKey: RQCVRKSHWKHIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide
• 别名: N-{[1-(2-chloro-6-fluorobenzyl)piperidin-4-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.345786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.201555
• LogD (pH = 7.4): 2.7078025
• Log P: 2.9318106
• 摩尔折射率: 86.6647 cm^3
• 极化性: 33.41094 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.12
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5