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

• ChemBase编号: 682645
• 分子式: C21H37N5OS
• 平均质量: 407.61638
• 单一同位素质量: 407.27188183
• SMILES: c1(ncc(s1)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1)N(C)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H37N5OS/c1-4-26-11-5-6-18(26)14-22-20(27)8-7-17-9-12-25(13-10-17)16-19-15-23-21(28-19)24(2)3/h15,17-18H,4-14,16H2,1-3H3,(H,22,27)
• InChIKey: NHFGJZCBKVARLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5135791
• LogD (pH = 7.4): -0.09977819
• Log P: 2.4622
• 摩尔折射率: 117.7509 cm^3
• 极化性: 45.187206 Å^3
• 极化表面积: 51.71 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: 2.79
• LOG S: -3.07
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7