N-(oxolan-2-ylmethyl)-3-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 552909
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1(c(CN2CCC(CCC(=O)NCC3OCCC3)CC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C22H31N5O2/c28-21(25-16-20-5-2-15-29-20)7-6-18-8-13-26(14-9-18)17-19-4-1-12-27(19)22-23-10-3-11-24-22/h1,3-4,10-12,18,20H,2,5-9,13-17H2,(H,25,28)
• InChIKey: SKHNTDCWMYGVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: 3-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.782459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8829833
• LogD (pH = 7.4): 0.8410745
• Log P: 2.0930412
• 摩尔折射率: 123.3725 cm^3
• 极化性: 43.606865 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.6
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8