N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 341563
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c24-20(15-6-7-18-19(12-15)26-11-10-25-18)22-17-5-3-9-23(14-17)13-16-4-1-2-8-21-16/h1-2,4,6-8,12,17H,3,5,9-11,13-14H2,(H,22,24)
• InChIKey: CNTUZUPZVZLJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[1-(2-pyridinylmethyl)-3-piperidinyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.780049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49485344
• LogD (pH = 7.4): 1.5682067
• Log P: 1.6331763
• 摩尔折射率: 98.1543 cm^3
• 极化性: 38.010666 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: 2.23
• LOG S: -3.28
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4