N-[1-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide

• ChemBase编号: 329811
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(OC(C)C)cc1)NC(=O)C1CCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1)C
• InChI: InChI=1S/C24H34N4O2/c1-18(2)30-22-9-7-19(8-10-22)17-27-15-12-21(13-16-27)28-23(11-14-25-28)26-24(29)20-5-3-4-6-20/h7-11,14,18,20-21H,3-6,12-13,15-17H2,1-2H3,(H,26,29)
• InChIKey: OMWGVMSNMDILTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[(4-isopropoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-{1-[1-(4-isopropoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.441435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0043622
• LogD (pH = 7.4): 2.7729073
• Log P: 3.7640316
• 摩尔折射率: 131.3732 cm^3
• 极化性: 46.213943 Å^3

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.99