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

• ChemBase编号: 617491
• 分子式: C28H36N6O2
• 平均质量: 488.62444
• 单一同位素质量: 488.28997442
• SMILES: n1n(c2c(c1)cccc2)CCCNC1CCN(c2ccc(C(=O)N[C@@H]3C(=O)NCCCC3)cc2)CC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C28H36N6O2/c35-27(32-25-7-3-4-15-30-28(25)36)21-9-11-24(12-10-21)33-18-13-23(14-19-33)29-16-5-17-34-26-8-2-1-6-22(26)20-31-34/h1-2,6,8-12,20,23,25,29H,3-5,7,13-19H2,(H,30,36)(H,32,35)/t25-/m0/s1
• InChIKey: RWHPHCTZKDGCKJ-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(1H-indazol-1-yl)propyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 4-(4-{[3-(indazol-1-yl)propyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 4-(4-{[3-(1H-indazol-1-yl)propyl]amino}-1-piperidinyl)-N-[(3S)-2-oxo-3-azepanyl]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: 13.877627
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1685448
• LogD (pH = 7.4): -0.7486765
• Log P: 2.064822
• 摩尔折射率: 153.4944 cm^3
• 极化性: 55.18641 Å^3
• 极化表面积: 91.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 3
• Log P: 2.85
• LOG S: -5.76
• 极化表面积: 91.29 Å^2