N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1-methylpiperidin-3-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 726334
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N(C(=O)CCC1CN(CCC1)C)(Cc1cc2c(OCO2)cc1)Cc1ccncc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O3/c1-25-12-2-3-18(14-25)5-7-23(27)26(15-19-8-10-24-11-9-19)16-20-4-6-21-22(13-20)29-17-28-21/h4,6,8-11,13,18H,2-3,5,7,12,14-17H2,1H3
• InChIKey: QGKLTRFBJURUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1-methylpiperidin-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1-methylpiperidin-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methyl-3-piperidinyl)-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88396007
• LogD (pH = 7.4): 0.77308446
• Log P: 2.4693208
• 摩尔折射率: 111.9199 cm^3
• 极化性: 43.742565 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.8
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7