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

• ChemBase编号: 851899
• 分子式: C28H35N7O
• 平均质量: 485.6238
• 单一同位素质量: 485.29030878
• SMILES: N1(c2ncccn2)CC(CNC2CCN(c3ccc(C(=O)NCc4cnccc4)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1)NCc1cccnc1
• InChI: InChI=1S/C28H35N7O/c36-27(33-19-22-4-1-12-29-18-22)24-6-8-26(9-7-24)34-16-10-25(11-17-34)32-20-23-5-2-15-35(21-23)28-30-13-3-14-31-28/h1,3-4,6-9,12-14,18,23,25,32H,2,5,10-11,15-17,19-21H2,(H,33,36)
• InChIKey: GQOJELBLARKKQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.607463
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8269155
• LogD (pH = 7.4): -0.34220594
• Log P: 2.4815245
• 摩尔折射率: 144.3529 cm^3
• 极化性: 54.104134 Å^3
• 极化表面积: 86.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -6.59
• 极化表面积: 86.28 Å^2