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

• ChemBase编号: 381376
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: c1(ncc(s1)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H30N4O3S/c1-25(2)22-23-14-18(30-22)15-26-9-7-16(8-10-26)3-6-21(27)24-17-4-5-19-20(13-17)29-12-11-28-19/h4-5,13-14,16H,3,6-12,15H2,1-2H3,(H,24,27)
• InChIKey: KIMQZCDXISRZMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 120.2878 cm^3
• 极化性: 45.409374 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.302239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2897291
• LogD (pH = 7.4): 2.043605
• Log P: 3.1518838

Provided by Chembridge

• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.93