(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 615667
• 分子式: C30H43N5O
• 平均质量: 489.69532
• 单一同位素质量: 489.34676102
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(N(Cc2ncccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1c(C)nn(c1C)CC)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C30H43N5O/c1-5-35-25(3)29(24(2)32-35)23-33-17-14-27(15-18-33)30(21-26-11-7-6-8-12-26)34(19-20-36-4)22-28-13-9-10-16-31-28/h6-13,16,27,30H,5,14-15,17-23H2,1-4H3
• InChIKey: XGOVSWMNPHYVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: (1-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-2-ylmethyl)amine
• 别名: (1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethyl)(2-methoxyethyl)(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.731003
• LogD (pH = 7.4): 1.6208813
• Log P: 4.1318474
• 摩尔折射率: 160.2778 cm^3
• 极化性: 57.616398 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: 4.0
• LOG S: -3.36
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10