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

• ChemBase编号: 729407
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H32N4O2/c28-22(24-16-21-7-4-14-29-21)9-8-18-10-12-27(13-11-18)17-20-15-25-26-23(20)19-5-2-1-3-6-19/h1-3,5-6,15,18,21H,4,7-14,16-17H2,(H,24,28)(H,25,26)
• InChIKey: UESPARQIDSFYDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48640892
• LogD (pH = 7.4): 1.016369
• Log P: 2.7935054
• 摩尔折射率: 115.5839 cm^3
• 极化性: 45.84456 Å^3
• 极化表面积: 70.25 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: 2.66
• LOG S: -3.55
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8