1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 499774
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1(C(=O)CSc2ncccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CSc1ccccn1
• InChI: InChI=1S/C20H23N3O3S/c24-20(14-27-19-5-1-2-8-21-19)23-9-3-4-16(13-23)22-15-6-7-17-18(12-15)26-11-10-25-17/h1-2,5-8,12,16,22H,3-4,9-11,13-14H2
• InChIKey: CARYIGCWDAXCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-pyridinylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.775906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8900228
• LogD (pH = 7.4): 2.0362916
• Log P: 2.0385032
• 摩尔折射率: 107.2727 cm^3
• 极化性: 40.91212 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.54
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5