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

• ChemBase编号: 546868
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(c(CN2CCC(CCC(=O)NCC3OCCC3)CC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C23H32N4O2/c28-23(25-17-22-6-3-15-29-22)8-7-19-9-13-26(14-10-19)18-21-5-2-12-27(21)20-4-1-11-24-16-20/h1-2,4-5,11-12,16,19,22H,3,6-10,13-15,17-18H2,(H,25,28)
• InChIKey: GMYRCUKNCIZIML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.74
• 极化表面积: 59.39 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.794615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0955709
• LogD (pH = 7.4): 0.6780422
• Log P: 2.120093
• 摩尔折射率: 124.6053 cm^3
• 极化性: 45.165867 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8