1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 365871
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCc1scnc1C
• InChI: InChI=1S/C20H25N3O3S/c1-14-19(27-13-21-14)6-7-20(24)23-8-2-3-16(12-23)22-15-4-5-17-18(11-15)26-10-9-25-17/h4-5,11,13,16,22H,2-3,6-10,12H2,1H3
• InChIKey: AOJAJBJKWLQCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6992431
• LogD (pH = 7.4): 1.8691106
• Log P: 1.8717707
• 摩尔折射率: 105.7716 cm^3
• 极化性: 40.14671 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.52
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5