methyl({1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 346284
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(C(=O)N2CCC(C(N(Cc3cnccc3)C)Cc3ccccc3)CC2)n(ncc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccnn1C)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C25H31N5O/c1-28(19-21-9-6-13-26-18-21)24(17-20-7-4-3-5-8-20)22-11-15-30(16-12-22)25(31)23-10-14-27-29(23)2/h3-10,13-14,18,22,24H,11-12,15-17,19H2,1-2H3
• InChIKey: LHPRTBZTVLWDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl({1-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-3-ylmethyl)amine
• 别名: N-methyl-1-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70327216
• LogD (pH = 7.4): 0.572049
• Log P: 2.6862085
• 摩尔折射率: 135.4733 cm^3
• 极化性: 47.32426 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.97
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7