N-[2-(3-methoxyphenyl)-1-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 678783
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(C(N(C(=O)c2occc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C30H34N4O3/c1-33(30(35)28-12-7-17-37-28)27(19-22-8-6-11-26(18-22)36-2)23-13-15-34(16-14-23)21-25-20-31-32-29(25)24-9-4-3-5-10-24/h3-12,17-18,20,23,27H,13-16,19,21H2,1-2H3,(H,31,32)
• InChIKey: UERXBCJOJBOZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}ethyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.475458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.716514
• LogD (pH = 7.4): 3.3962395
• Log P: 4.7958546
• 摩尔折射率: 146.155 cm^3
• 极化性: 56.875824 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.03
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 8