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

• ChemBase编号: 753545
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• 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/C23H38N4O2/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/h15,18-19,21H,1-14,16-17H2,(H,24,28)(H,25,26)
• InChIKey: OOSUNLBVPLJBJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.733309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.007837301
• LogD (pH = 7.4): 1.7243886
• Log P: 3.0053022
• 摩尔折射率: 116.6134 cm^3
• 极化性: 45.124462 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: 3.2
• LOG S: -4.06
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8