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

• ChemBase编号: 567503
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H23N3O3S/c1-12-18(26-13(2)20-12)19(23)22-7-3-4-15(11-22)21-14-5-6-16-17(10-14)25-9-8-24-16/h5-6,10,15,21H,3-4,7-9,11H2,1-2H3
• InChIKey: KOABHQYLQGSXPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3967917
• LogD (pH = 7.4): 1.5674253
• Log P: 1.5701014
• 摩尔折射率: 101.4059 cm^3
• 极化性: 38.04206 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: 2.78
• LOG S: -4.57
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3