[2-(3-methoxyphenyl)-1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl](methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 354562
• 分子式: C31H37N5O
• 平均质量: 495.65838
• 单一同位素质量: 495.29981083
• SMILES: n1(ncc(c1)CN1CCC(C(N(Cc2ccncc2)C)Cc2cc(OC)ccc2)CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccncc1)C)C1CCN(CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C31H37N5O/c1-34(22-25-11-15-32-16-12-25)31(20-26-7-6-10-30(19-26)37-2)28-13-17-35(18-14-28)23-27-21-33-36(24-27)29-8-4-3-5-9-29/h3-12,15-16,19,21,24,28,31H,13-14,17-18,20,22-23H2,1-2H3
• InChIKey: QDEYCUDENKAVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-methoxyphenyl)-1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl](methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [2-(3-methoxyphenyl)-1-{1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl}ethyl](methyl)(pyridin-4-ylmethyl)amine
• 别名: (2-(3-methoxyphenyl)-1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}ethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.348547
• LogD (pH = 7.4): 1.4175237
• Log P: 4.9098988
• 摩尔折射率: 151.1882 cm^3
• 极化性: 58.937054 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.2
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9