1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase编号: 347857
• 分子式: C19H25ClN4O2S
• 平均质量: 408.9454
• 单一同位素质量: 408.13867474
• SMILES: n1c(sc(c1Cl)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)N(C)C
• InChI: InChI=1S/C19H25ClN4O2S/c1-23(2)19-22-18(20)17(27-19)12-24-7-3-4-14(11-24)21-13-5-6-15-16(10-13)26-9-8-25-15/h5-6,10,14,21H,3-4,7-9,11-12H2,1-2H3
• InChIKey: RPBGKBRNCYDTLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• 摩尔折射率: 111.8126 cm^3
• 极化性: 41.7964 Å^3
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6907488
• LogD (pH = 7.4): 3.279991
• Log P: 3.5755866

Provided by Chembridge

• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.68