({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(methyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 852150
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CC2OCCC2)C)CC1
• Canonical SMILES: CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H29FN2O/c1-21(15-18-6-4-12-23-18)13-16-8-10-22(11-9-16)14-17-5-2-3-7-19(17)20/h2-3,5,7,16,18H,4,6,8-15H2,1H3
• InChIKey: GZMIHZPOQSURDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(methyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-4-piperidinyl]-N-methyl-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1680803
• LogD (pH = 7.4): -0.24975541
• Log P: 2.9633405
• 摩尔折射率: 93.3409 cm^3
• 极化性: 36.201645 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -1.81
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6