N-[2-(3-methoxyphenyl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 516370
• 分子式: C29H29N3O2
• 平均质量: 451.55946
• 单一同位素质量: 451.22597718
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2c3ncccc3ccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C29H29N3O2/c1-34-25-11-5-8-23(19-25)26-12-2-3-13-27(26)31-29(33)22-14-17-32(18-15-22)20-24-9-4-7-21-10-6-16-30-28(21)24/h2-13,16,19,22H,14-15,17-18,20H2,1H3,(H,31,33)
• InChIKey: VVJLCGYKGLHXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-4-carboxamide
• 别名: N-(3'-methoxy-2-biphenylyl)-1-(8-quinolinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8655404
• LogD (pH = 7.4): 3.456869
• Log P: 5.069264
• 摩尔折射率: 136.7806 cm^3
• 极化性: 55.01879 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.5
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5