1-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}piperidin-4-amine

• ChemBase编号: 448957
• 分子式: C19H30FN3
• 平均质量: 319.4600032
• 单一同位素质量: 319.2423762
• SMILES: N1(Cc2c(F)cccc2)CC(NC2CCN(CC2)CC)CCC1
• Canonical SMILES: CCN1CCC(CC1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H30FN3/c1-2-22-12-9-17(10-13-22)21-18-7-5-11-23(15-18)14-16-6-3-4-8-19(16)20/h3-4,6,8,17-18,21H,2,5,7,9-15H2,1H3
• InChIKey: HAVOZBCTAXLPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}piperidin-4-amine
• IUPAC传统名: 1-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}piperidin-4-amine
• 别名: N-(1-ethyl-4-piperidinyl)-1-(2-fluorobenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.992257
• LogD (pH = 7.4): -0.48342487
• Log P: 2.5421197
• 摩尔折射率: 94.9524 cm^3
• 极化性: 37.043945 Å^3
• 极化表面积: 18.51 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: 3.01
• LOG S: -1.37
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4