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

• ChemBase编号: 510765
• 分子式: C30H33N5O
• 平均质量: 479.61592
• 单一同位素质量: 479.2685107
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H33N5O/c1-34(22-24-11-8-16-31-21-24)29(19-23-9-4-2-5-10-23)26-14-17-35(18-15-26)30(36)28-20-27(32-33-28)25-12-6-3-7-13-25/h2-13,16,20-21,26,29H,14-15,17-19,22H2,1H3,(H,32,33)
• InChIKey: GEWOXPMCGXNQOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.145386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2074316
• LogD (pH = 7.4): 2.4826972
• Log P: 3.8126495
• 摩尔折射率: 145.0215 cm^3
• 极化性: 56.566315 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.17
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8