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

• ChemBase编号: 500776
• 分子式: C28H38ClN5O
• 平均质量: 496.08722
• 单一同位素质量: 495.27648854
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1c(C)nn(c1Cl)C)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C28H38ClN5O/c1-22-26(28(29)32(2)31-22)21-33-14-11-25(12-15-33)27(18-23-8-5-4-6-9-23)34(16-17-35-3)20-24-10-7-13-30-19-24/h4-10,13,19,25,27H,11-12,14-18,20-21H2,1-3H3
• InChIKey: FBDUEJNOJLYMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(5-chloro-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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• 别名: (1-{1-[(5-chloro-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): -1.9065257
• LogD (pH = 7.4): 1.0378053
• Log P: 3.8130615
• 摩尔折射率: 155.7076 cm^3
• 极化性: 55.88724 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: 4.19
• LOG S: -3.1
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10