N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 772331
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c24-20(19-14-25-17-6-1-2-7-18(17)26-19)22-15-8-11-23(12-9-15)13-16-5-3-4-10-21-16/h1-7,10,15,19H,8-9,11-14H2,(H,22,24)
• InChIKey: CAUPWYPXIKKOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.796376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4855984
• LogD (pH = 7.4): 0.9987623
• Log P: 1.2081301
• 摩尔折射率: 96.9488 cm^3
• 极化性: 38.22814 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.14
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4