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

• ChemBase编号: 704557
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCc2sccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cccs1)NCc1cccnc1
• InChI: InChI=1S/C23H26N4OS/c28-23(26-16-18-3-1-11-24-15-18)19-5-7-21(8-6-19)27-12-9-20(10-13-27)25-17-22-4-2-14-29-22/h1-8,11,14-15,20,25H,9-10,12-13,16-17H2,(H,26,28)
• InChIKey: LUZJARVGPZTWLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.60746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26912323
• LogD (pH = 7.4): 1.0403379
• Log P: 2.9435194
• 摩尔折射率: 118.5763 cm^3
• 极化性: 44.921947 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -5.47
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7