N-[2-(3-methoxyphenyl)-1-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide

• ChemBase编号: 331709
• 分子式: C26H38N4O3
• 平均质量: 454.60492
• 单一同位素质量: 454.2943911
• SMILES: n1(nc(cc1)C)CC(=O)N1CCC(C(N(C(=O)CC(C)C)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C26H38N4O3/c1-19(2)15-25(31)28(4)24(17-21-7-6-8-23(16-21)33-5)22-10-12-29(13-11-22)26(32)18-30-14-9-20(3)27-30/h6-9,14,16,19,22,24H,10-13,15,17-18H2,1-5H3
• InChIKey: SVJUJELGQJZPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}ethyl)-N,3-dimethylbutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7116377
• LogD (pH = 7.4): 2.7125127
• Log P: 2.7125237
• 摩尔折射率: 141.0709 cm^3
• 极化性: 50.320362 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 2.72
• LOG S: -4.26
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7