3-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 827327
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCOCC3)CCC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C22H29N3O4/c1-28-18-5-6-19-17(13-18)14-20(23-19)22(27)25-8-2-3-16(15-25)4-7-21(26)24-9-11-29-12-10-24/h5-6,13-14,16,23H,2-4,7-12,15H2,1H3
• InChIKey: FENFAXOOMGAXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 5-methoxy-2-({3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 12.657116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3384733
• LogD (pH = 7.4): 1.3384715
• Log P: 1.3384737
• 摩尔折射率: 110.5281 cm^3
• 极化性: 43.43056 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.86
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 4