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

• ChemBase编号: 473970
• 分子式: C21H33FN2O
• 平均质量: 348.4979232
• 单一同位素质量: 348.25769191
• SMILES: N(CC1OCCC1)(CC1CCN(Cc2c(F)cccc2)CC1)C(C)C
• Canonical SMILES: CC(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H33FN2O/c1-17(2)24(16-20-7-5-13-25-20)14-18-9-11-23(12-10-18)15-19-6-3-4-8-21(19)22/h3-4,6,8,17-18,20H,5,7,9-16H2,1-2H3
• InChIKey: VCTVGINVQRVCKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4507518
• LogD (pH = 7.4): 0.031288978
• Log P: 3.7367234
• 摩尔折射率: 102.5083 cm^3
• 极化性: 39.887028 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -2.29
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6