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

• ChemBase编号: 836280
• 分子式: C17H29ClN4O2S
• 平均质量: 388.95576
• 单一同位素质量: 388.16997487
• SMILES: n1c(sc(c1Cl)CN1CCC(CCC(=O)NCCOC)CC1)N(C)C
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C17H29ClN4O2S/c1-21(2)17-20-16(18)14(25-17)12-22-9-6-13(7-10-22)4-5-15(23)19-8-11-24-3/h13H,4-12H2,1-3H3,(H,19,23)
• InChIKey: NEPKBGDDVCCAKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19697985
• LogD (pH = 7.4): 1.9081506
• Log P: 2.3984292
• 摩尔折射率: 104.6816 cm^3
• 极化性: 39.722298 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.46
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7