4-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 347631
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: n1(ccc2c1cccc2)CCNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCn1ccc2c1cccc2)NCCN1CCOCC1
• InChI: InChI=1S/C28H37N5O2/c34-28(30-12-17-31-19-21-35-22-20-31)24-5-7-26(8-6-24)32-15-10-25(11-16-32)29-13-18-33-14-9-23-3-1-2-4-27(23)33/h1-9,14,25,29H,10-13,15-22H2,(H,30,34)
• InChIKey: JNJVAPMQGRTDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[2-(indol-1-yl)ethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-(4-{[2-(1H-indol-1-yl)ethyl]amino}-1-piperidinyl)-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.193388
• LogD (pH = 7.4): 0.055936545
• Log P: 2.7236671
• 摩尔折射率: 141.7839 cm^3
• 极化性: 55.26637 Å^3
• 极化表面积: 61.77 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: 2
• Log P: 3.62
• LOG S: -4.9
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 9