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

• ChemBase编号: 387156
• 分子式: C28H39N5O
• 平均质量: 461.64216
• 单一同位素质量: 461.31546089
• SMILES: c1(c(nn(c1)C)C)CN1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cn(nc1C)C)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C28H39N5O/c1-23-27(21-31(2)30-23)22-32-14-11-26(12-15-32)28(18-24-8-5-4-6-9-24)33(16-17-34-3)20-25-10-7-13-29-19-25/h4-10,13,19,21,26,28H,11-12,14-18,20,22H2,1-3H3
• InChIKey: BOVLZFOKJUJWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (1-{1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• 别名: (1-{1-[(1,3-dimethyl-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): -2.8736079
• LogD (pH = 7.4): 0.06129544
• Log P: 3.4940062
• 摩尔折射率: 150.9017 cm^3
• 极化性: 54.006077 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -2.47
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10