N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 700391
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1C(CCc2ncccc2)CCCC1)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C22H27N3O3/c1-16-14-20-21(28-13-12-27-20)15-19(16)24-22(26)25-11-5-3-7-18(25)9-8-17-6-2-4-10-23-17/h2,4,6,10,14-15,18H,3,5,7-9,11-13H2,1H3,(H,24,26)
• InChIKey: RBEISFMYIDATGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-pyridin-2-ylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.687921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3280473
• LogD (pH = 7.4): 3.3747642
• Log P: 3.3753965
• 摩尔折射率: 108.5898 cm^3
• 极化性: 41.43191 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.65
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4