4-(4-{[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 603730
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(NCc3cc4c(N(CC4)C)cc3)CC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C28H37N5O2/c1-32-15-11-22-18-20(5-10-26(22)32)19-30-23-12-16-33(17-13-23)24-8-6-21(7-9-24)27(34)31-25-4-2-3-14-29-28(25)35/h5-10,18,23,25,30H,2-4,11-17,19H2,1H3,(H,29,35)(H,31,34)/t25-/m0/s1
• InChIKey: QYTLRFMACXKZDN-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 4-(4-{[(1-methyl-2,3-dihydroindol-5-yl)methyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 4-(4-{[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]amino}-1-piperidinyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.877521
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.58936983
• LogD (pH = 7.4): 0.22772059
• Log P: 2.628809
• 摩尔折射率: 141.6597 cm^3
• 极化性: 53.122513 Å^3
• 极化表面积: 76.71 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: 3
• 质子供体: 3
• Log P: 3.24
• LOG S: -4.46
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 6