N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 688876
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N(C1CCN(CC1)C)(Cc1cc2c(OCCO2)cc1)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccncc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H27N3O2/c1-23-10-6-19(7-11-23)24(15-17-4-8-22-9-5-17)16-18-2-3-20-21(14-18)26-13-12-25-20/h2-5,8-9,14,19H,6-7,10-13,15-16H2,1H3
• InChIKey: LCOMSGMIJUSEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6282048
• LogD (pH = 7.4): -0.030795475
• Log P: 1.9613819
• 摩尔折射率: 103.4649 cm^3
• 极化性: 40.387897 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.37
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5