1-(5-chlorothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase编号: 502717
• 分子式: C18H19ClN2O3S
• 平均质量: 378.87306
• 单一同位素质量: 378.08049116
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19ClN2O3S/c19-17-6-5-16(25-17)18(22)21-7-1-2-13(11-21)20-12-3-4-14-15(10-12)24-9-8-23-14/h3-6,10,13,20H,1-2,7-9,11H2
• InChIKey: KOXGILGNSBXPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chlorothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-(5-chlorothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: 1-[(5-chloro-2-thienyl)carbonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0341358
• LogD (pH = 7.4): 3.2046812
• Log P: 3.2073562
• 摩尔折射率: 98.2358 cm^3
• 极化性: 37.35313 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.04
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3