N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(morpholine-4-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 686351
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: C(=O)(N1CC(C(=O)N2CCOCC2)CCC1)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)N1CCOCC1)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H27N3O5/c1-14-11-17-18(28-10-9-27-17)12-16(14)21-20(25)23-4-2-3-15(13-23)19(24)22-5-7-26-8-6-22/h11-12,15H,2-10,13H2,1H3,(H,21,25)
• InChIKey: HOVXTUVDWZSRSP-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)-3-(morpholine-4-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(morpholine-4-carbonyl)piperidine-1-carboxamide
• 别名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(morpholin-4-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.708845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0022435
• LogD (pH = 7.4): 1.0022436
• Log P: 1.0022439
• 摩尔折射率: 104.3077 cm^3
• 极化性: 39.504513 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.29
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 2