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

• ChemBase编号: 433595
• 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(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1c(C)nn(c1C)CC)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H43N5O/c1-5-35-25(3)29(24(2)32-35)23-33-16-13-28(14-17-33)30(20-26-10-7-6-8-11-26)34(18-19-36-4)22-27-12-9-15-31-21-27/h6-12,15,21,28,30H,5,13-14,16-20,22-23H2,1-4H3
• InChIKey: XINWPWFHDQHCQN-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-3-ylmethyl)amine
• IUPAC传统名: (1-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• 别名: (1-{1-[(1-ethyl-3,5-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): -2.4363616
• LogD (pH = 7.4): 0.44913068
• Log P: 4.0503755
• 摩尔折射率: 160.8 cm^3
• 极化性: 57.615536 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: -3.27
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10