4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 413614
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: n12c(ncc1CNC1CCN(c3ccc(C(=O)N[C@@H]4C(=O)NCCCC4)cc3)CC1)cccc2
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C26H32N6O2/c33-25(30-23-5-1-3-13-27-26(23)34)19-7-9-21(10-8-19)31-15-11-20(12-16-31)28-17-22-18-29-24-6-2-4-14-32(22)24/h2,4,6-10,14,18,20,23,28H,1,3,5,11-13,15-17H2,(H,27,34)(H,30,33)/t23-/m0/s1
• InChIKey: WZZSERBOUIGQLC-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 4-{4-[(imidazo[1,2-a]pyridin-3-ylmethyl)amino]-1-piperidinyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.877485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1358054
• LogD (pH = 7.4): -0.44928005
• Log P: 1.1871812
• 摩尔折射率: 133.6774 cm^3
• 极化性: 50.225323 Å^3
• 极化表面积: 90.77 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: 5
• 质子供体: 3
• Log P: 1.89
• LOG S: -4.59
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6