2-(1-ethylpiperidin-4-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

• ChemBase编号: 727278
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H29N3OS/c1-2-21-11-8-14(9-12-21)13-17(22)19-10-7-18-20-15-5-3-4-6-16(15)23-18/h14H,2-13H2,1H3,(H,19,22)
• InChIKey: ZLLNQUTUUMHBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.7892475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8477305
• LogD (pH = 7.4): 0.72331524
• Log P: 2.3774776
• 摩尔折射率: 95.2565 cm^3
• 极化性: 36.840286 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.41
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6