(2H-1,3-benzodioxol-4-ylmethyl)(ethyl)({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 758657
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: c1(c2OCOc2ccc1)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cccc2c1OCO2)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H31FN2O2/c1-2-26(17-21-8-4-10-23-24(21)29-18-28-23)15-20-7-5-12-27(16-20)13-11-19-6-3-9-22(25)14-19/h3-4,6,8-10,14,20H,2,5,7,11-13,15-18H2,1H3
• InChIKey: WDBUEJUIEXAHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)(ethyl)({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)(ethyl)({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: (1,3-benzodioxol-4-ylmethyl)ethyl({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42246684
• LogD (pH = 7.4): 2.4074402
• Log P: 4.579484
• 摩尔折射率: 114.8705 cm^3
• 极化性: 44.5362 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -3.05
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7