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

• ChemBase编号: 605112
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: c12c(OCO2)cc(cc1OC)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cc(OC)c2c(c1)OCO2)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H33FN2O3/c1-3-27(17-21-13-23(29-2)25-24(14-21)30-18-31-25)15-20-7-5-10-28(16-20)11-9-19-6-4-8-22(26)12-19/h4,6,8,12-14,20H,3,5,7,9-11,15-18H2,1-2H3
• InChIKey: JKYBSNOPMCAQQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.81966656
• LogD (pH = 7.4): 1.9604764
• Log P: 4.4218125
• 摩尔折射率: 121.3337 cm^3
• 极化性: 47.05615 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.81
• LOG S: -2.67
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7