N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 794606
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCC1CN(Cc2ccncc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H21N3O3/c23-19(16-1-2-17-18(9-16)25-13-24-17)21-10-15-5-8-22(12-15)11-14-3-6-20-7-4-14/h1-4,6-7,9,15H,5,8,10-13H2,(H,21,23)
• InChIKey: DSFNMJIFWDRAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6372042
• LogD (pH = 7.4): 0.11108247
• Log P: 1.2619913
• 摩尔折射率: 93.825 cm^3
• 极化性: 36.167988 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 0.64
• LOG S: -0.92
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5