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

• ChemBase编号: 718708
• 分子式: C23H31FN4O2
• 平均质量: 414.5162432
• 单一同位素质量: 414.24310447
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)NCC2OCCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H31FN4O2/c24-20-3-1-4-21(13-20)28-17-19(14-26-28)16-27-10-8-18(9-11-27)6-7-23(29)25-15-22-5-2-12-30-22/h1,3-4,13-14,17-18,22H,2,5-12,15-16H2,(H,25,29)
• InChIKey: GICNOWZQSKFUPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.677082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1986344
• LogD (pH = 7.4): 1.5509093
• Log P: 2.6847663
• 摩尔折射率: 115.7104 cm^3
• 极化性: 44.810013 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.77
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8