1-(2-chloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase编号: 549750
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20ClN3O3/c20-18-10-13(5-6-21-18)19(24)23-7-1-2-15(12-23)22-14-3-4-16-17(11-14)26-9-8-25-16/h3-6,10-11,15,22H,1-2,7-9,12H2
• InChIKey: JQPKMBSATFMMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-(2-chloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: 1-(2-chloroisonicotinoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9577571
• LogD (pH = 7.4): 2.1283085
• Log P: 2.1309838
• 摩尔折射率: 101.0904 cm^3
• 极化性: 37.760193 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.74
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3