[2-(3-methoxyphenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 524872
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: C(=O)(c1c[nH]nc1)N1CCC(C(N(Cc2ccncc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccncc1)C)C1CCN(CC1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C25H31N5O2/c1-29(18-19-6-10-26-11-7-19)24(15-20-4-3-5-23(14-20)32-2)21-8-12-30(13-9-21)25(31)22-16-27-28-17-22/h3-7,10-11,14,16-17,21,24H,8-9,12-13,15,18H2,1-2H3,(H,27,28)
• InChIKey: DSSYILXBNVLCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-methoxyphenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [2-(3-methoxyphenyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-4-ylmethyl)amine
• 别名: 2-(3-methoxyphenyl)-N-methyl-1-[1-(1H-pyrazol-4-ylcarbonyl)-4-piperidinyl]-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 10.122395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91840863
• LogD (pH = 7.4): 0.316191
• Log P: 2.0327427
• 摩尔折射率: 126.843 cm^3
• 极化性: 48.07331 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.51
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7