1-{2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 762110
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: c1(c(nc(cc1)c1ccccc1)N(Cc1ccccc1)C)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1ccc(nc1N(Cc1ccccc1)C)c1ccccc1)CC
• InChI: InChI=1S/C30H36N4O2/c1-4-33(5-2)29(35)25-17-12-20-34(22-25)30(36)26-18-19-27(24-15-10-7-11-16-24)31-28(26)32(3)21-23-13-8-6-9-14-23/h6-11,13-16,18-19,25H,4-5,12,17,20-22H2,1-3H3
• InChIKey: AQQYOSAJXVQKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-({2-[benzyl(methyl)amino]-6-phenyl-3-pyridinyl}carbonyl)-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.048446
• LogD (pH = 7.4): 5.0960174
• Log P: 5.0966597
• 摩尔折射率: 146.2325 cm^3
• 极化性: 56.55675 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.98
• LOG S: -5.82
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6