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

• ChemBase编号: 691159
• 分子式: C27H37N5O
• 平均质量: 447.61558
• 单一同位素质量: 447.29981083
• SMILES: c1(cn(nc1)C)CN1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cnn(c1)C)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H37N5O/c1-30-20-25(19-29-30)21-31-13-10-26(11-14-31)27(17-23-7-4-3-5-8-23)32(15-16-33-2)22-24-9-6-12-28-18-24/h3-9,12,18-20,26-27H,10-11,13-17,21-22H2,1-2H3
• InChIKey: PQDJXRZGRBCSCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.857349
• LogD (pH = 7.4): 0.110538006
• Log P: 3.362636
• 摩尔折射率: 146.3102 cm^3
• 极化性: 52.243145 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: 3.04
• LOG S: -1.96
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10