(2E)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 598380
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)/C=C/c2sccc2)CC)CC1
• Canonical SMILES: CCN(C(=O)/C=C/c1cccs1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33N3OS/c1-3-23(21(25)7-6-20-5-4-16-26-20)17-18-8-14-24(15-9-18)19-10-12-22(2)13-11-19/h4-7,16,18-19H,3,8-15,17H2,1-2H3/b7-6+
• InChIKey: ICJCFPUQYYFAOJ-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.524369
• LogD (pH = 7.4): -0.1979281
• Log P: 2.560398
• 摩尔折射率: 112.0342 cm^3
• 极化性: 42.92497 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.18
• LOG S: -2.64
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5