N-(pyridin-3-ylmethyl)-4-(4-{[1-(thiophen-2-yl)propan-2-yl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 396214
• 分子式: C25H30N4OS
• 平均质量: 434.5969
• 单一同位素质量: 434.2140326
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NC(Cc2sccc2)C)CC1
• Canonical SMILES: CC(Cc1cccs1)NC1CCN(CC1)c1ccc(cc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H30N4OS/c1-19(16-24-5-3-15-31-24)28-22-10-13-29(14-11-22)23-8-6-21(7-9-23)25(30)27-18-20-4-2-12-26-17-20/h2-9,12,15,17,19,22,28H,10-11,13-14,16,18H2,1H3,(H,27,30)
• InChIKey: DFIRYTQJTGVHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-4-(4-{[1-(thiophen-2-yl)propan-2-yl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-4-(4-{[1-(thiophen-2-yl)propan-2-yl]amino}piperidin-1-yl)benzamide
• 别名: 4-(4-{[1-methyl-2-(2-thienyl)ethyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.607462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35101604
• LogD (pH = 7.4): 1.0309486
• Log P: 3.6487556
• 摩尔折射率: 127.8605 cm^3
• 极化性: 48.526928 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -5.65
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8