N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 423677
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC1CCN(Cc2ncccc2)CC1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C24H31N5O/c1-18(24-16-26-29(19(24)2)22-7-9-23(30-3)10-8-22)27-20-11-14-28(15-12-20)17-21-6-4-5-13-25-21/h4-10,13,16,18,20,27H,11-12,14-15,17H2,1-3H3
• InChIKey: VCPSIEKAXFTQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(2-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0324793
• LogD (pH = 7.4): 0.5735945
• Log P: 2.6909568
• 摩尔折射率: 121.084 cm^3
• 极化性: 47.45925 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.7
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6