N-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 860111
• 分子式: C24H30N4OS
• 平均质量: 422.5862
• 单一同位素质量: 422.2140326
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C)CCCc1ccccc1
• InChI: InChI=1S/C24H30N4OS/c1-19-10-11-22(30-19)18-27-16-13-21(14-17-27)28-23(12-15-25-28)26-24(29)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-12,15,21H,5,8-9,13-14,16-18H2,1H3,(H,26,29)
• InChIKey: YSYYWVHGWLJQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-(1-{1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6552505
• LogD (pH = 7.4): 3.319679
• Log P: 4.7616057
• 摩尔折射率: 135.0115 cm^3
• 极化性: 47.066315 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.15
• LOG S: -6.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8