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

• ChemBase编号: 863185
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(CC2)NCCOc2cnccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C25H33N5O3/c31-24(29-23-5-1-2-13-28-25(23)32)19-6-8-21(9-7-19)30-15-10-20(11-16-30)27-14-17-33-22-4-3-12-26-18-22/h3-4,6-9,12,18,20,23,27H,1-2,5,10-11,13-17H2,(H,28,32)(H,29,31)/t23-/m0/s1
• InChIKey: YHELFLFHDWIJDD-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.877498
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0528634
• LogD (pH = 7.4): -0.91052425
• Log P: 1.1827806
• 摩尔折射率: 127.7042 cm^3
• 极化性: 48.89624 Å^3
• 极化表面积: 95.59 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: 5
• 质子供体: 3
• Log P: 1.88
• LOG S: -4.02
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8