N-[(3S)-2-oxoazepan-3-yl]-4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 653049
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(CC2)NCCCOc2cnccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCCCOc1cccnc1
• InChI: InChI=1S/C26H35N5O3/c32-25(30-24-6-1-2-14-29-26(24)33)20-7-9-22(10-8-20)31-16-11-21(12-17-31)28-15-4-18-34-23-5-3-13-27-19-23/h3,5,7-10,13,19,21,24,28H,1-2,4,6,11-12,14-18H2,(H,29,33)(H,30,32)/t24-/m0/s1
• InChIKey: DEFVCAFBSMYRKZ-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87756
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0531018
• LogD (pH = 7.4): -1.3909239
• Log P: 1.2427403
• 摩尔折射率: 132.5696 cm^3
• 极化性: 50.735893 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.25
• LOG S: -4.36
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 9