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

• ChemBase编号: 791093
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(CC(Nc2cc3c(OCCO3)cc2)CCC1)Cc1ccncc1
• Canonical SMILES: C1CN(CC(C1)Nc1ccc2c(c1)OCCO2)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O2/c1-2-17(14-22(9-1)13-15-5-7-20-8-6-15)21-16-3-4-18-19(12-16)24-11-10-23-18/h3-8,12,17,21H,1-2,9-11,13-14H2
• InChIKey: JSIALFIYUILRSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8243241
• LogD (pH = 7.4): 0.94492006
• Log P: 1.9501662
• 摩尔折射率: 94.8952 cm^3
• 极化性: 36.31419 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.98
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 4