1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 605511
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: S(=O)(=O)(N1CC(N(CCc2ncccc2)C)CCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1ccc2c(c1)OCCO2)CCc1ccccn1
• InChI: InChI=1S/C21H27N3O4S/c1-23(12-9-17-5-2-3-10-22-17)18-6-4-11-24(16-18)29(25,26)19-7-8-20-21(15-19)28-14-13-27-20/h2-3,5,7-8,10,15,18H,4,6,9,11-14,16H2,1H3
• InChIKey: XUKPULOGXDWDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.40577427
• LogD (pH = 7.4): 1.3251776
• Log P: 1.8492556
• 摩尔折射率: 110.8299 cm^3
• 极化性: 44.072487 Å^3
• 极化表面积: 71.97 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: 7
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.08
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5