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

• ChemBase编号: 417628
• 分子式: C29H41N5O
• 平均质量: 475.66874
• 单一同位素质量: 475.33111096
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cn(nc1C)CC)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C29H41N5O/c1-4-34-23-28(24(2)31-34)22-32-15-12-27(13-16-32)29(19-25-9-6-5-7-10-25)33(17-18-35-3)21-26-11-8-14-30-20-26/h5-11,14,20,23,27,29H,4,12-13,15-19,21-22H2,1-3H3
• InChIKey: GHZKXHNHMCUEJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.475859
• LogD (pH = 7.4): 0.47084728
• Log P: 3.850814
• 摩尔折射率: 155.6503 cm^3
• 极化性: 55.851044 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.88
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10