({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine

• ChemBase编号: 593946
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: c12c(OCO2)cc(cc1OC)CN(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: COc1cc(CN(CC2CCCN(C2)CCc2ccccc2F)C)cc2c1OCO2
• InChI: InChI=1S/C24H31FN2O3/c1-26(15-19-12-22(28-2)24-23(13-19)29-17-30-24)14-18-6-5-10-27(16-18)11-9-20-7-3-4-8-21(20)25/h3-4,7-8,12-13,18H,5-6,9-11,14-17H2,1-2H3
• InChIKey: OHZFOUOTKYWFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• IUPAC传统名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)[(7-methoxy-1,3-benzodioxol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0343187
• LogD (pH = 7.4): 1.783864
• Log P: 4.065005
• 摩尔折射率: 116.5851 cm^3
• 极化性: 45.217045 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -2.48
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7