(2H-1,3-benzodioxol-5-ylmethyl)[(3,5-dichloropyridin-4-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 433340
• 分子式: C20H17Cl2N3O2
• 平均质量: 402.27388
• 单一同位素质量: 401.06978216
• SMILES: c1(CN(Cc2cnccc2)Cc2cc3c(OCO3)cc2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1)Cl
• InChI: InChI=1S/C20H17Cl2N3O2/c21-17-8-24-9-18(22)16(17)12-25(11-15-2-1-5-23-7-15)10-14-3-4-19-20(6-14)27-13-26-19/h1-9H,10-13H2
• InChIKey: LMNYKEMSOMHWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)[(3,5-dichloropyridin-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[(3,5-dichloropyridin-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)[(3,5-dichloropyridin-4-yl)methyl](pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4899578
• LogD (pH = 7.4): 3.754895
• Log P: 3.7595668
• 摩尔折射率: 104.8886 cm^3
• 极化性: 41.017715 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -2.83
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6