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

• ChemBase编号: 612559
• 分子式: C22H33FN2O
• 平均质量: 360.5086232
• 单一同位素质量: 360.25769191
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CC2CC2)CC2OCCC2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C22H33FN2O/c23-22-6-2-1-4-20(22)16-24-11-9-19(10-12-24)15-25(14-18-7-8-18)17-21-5-3-13-26-21/h1-2,4,6,18-19,21H,3,5,7-17H2
• InChIKey: UFPHXPLBZUJCDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4504824
• LogD (pH = 7.4): -0.08237784
• Log P: 3.7439177
• 摩尔折射率: 105.2829 cm^3
• 极化性: 40.999126 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.37
• LOG S: -2.64
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8