3-(3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 562577
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H25N5O2/c22-20(27)8-13-26-15-16(18-4-1-2-5-19(18)26)14-25-11-6-17(7-12-25)28-21-23-9-3-10-24-21/h1-5,9-10,15,17H,6-8,11-14H2,(H2,22,27)
• InChIKey: LLYBPGFULNBOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}indol-1-yl)propanamide
• 别名: 3-(3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Log P: 1.5526209
• 摩尔折射率: 107.7846 cm^3
• 极化性: 42.598583 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.473883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4214008
• LogD (pH = 7.4): 0.30333826

Provided by Chembridge

• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1