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

• ChemBase编号: 432656
• 分子式: C28H39N5O2
• 平均质量: 477.64156
• 单一同位素质量: 477.31037551
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NCc2cc3c(N(CC3)C)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)CCN2C)NCCN1CCOCC1
• InChI: InChI=1S/C28H39N5O2/c1-31-12-8-24-20-22(2-7-27(24)31)21-30-25-9-13-33(14-10-25)26-5-3-23(4-6-26)28(34)29-11-15-32-16-18-35-19-17-32/h2-7,20,25,30H,8-19,21H2,1H3,(H,29,34)
• InChIKey: FTFBYLYKMXCYIP-UHFFFAOYSA-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-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[(1-methyl-2,3-dihydroindol-5-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-(4-{[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]amino}-1-piperidinyl)-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4366505
• LogD (pH = 7.4): 0.04996637
• Log P: 2.4719138
• 摩尔折射率: 144.0625 cm^3
• 极化性: 54.13598 Å^3
• 极化表面积: 60.08 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: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -3.57
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 8