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

• ChemBase编号: 537475
• 分子式: C25H34N4OS
• 平均质量: 438.62866
• 单一同位素质量: 438.24533273
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)/C=C/c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C25H34N4OS/c1-27-14-10-23(11-15-27)28-16-8-22(9-17-28)20-29(19-21-6-12-26-13-7-21)25(30)5-4-24-3-2-18-31-24/h2-7,12-13,18,22-23H,8-11,14-17,19-20H2,1H3/b5-4+
• InChIKey: SZYSPHXJQSDWKP-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4839768
• LogD (pH = 7.4): -0.049554817
• Log P: 2.7103908
• 摩尔折射率: 129.7413 cm^3
• 极化性: 49.77777 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.96
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7