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

• ChemBase编号: 502931
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(CC2OCCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C24H30N2O3/c1-28-20-7-4-6-19(16-20)22-9-2-3-10-23(22)25-24(27)18-11-13-26(14-12-18)17-21-8-5-15-29-21/h2-4,6-7,9-10,16,18,21H,5,8,11-15,17H2,1H3,(H,25,27)
• InChIKey: VNFXFZAOLHELHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-1-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-1-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-(3'-methoxybiphenyl-2-yl)-1-(tetrahydrofuran-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.356548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4644091
• LogD (pH = 7.4): 2.1060457
• Log P: 3.605725
• 摩尔折射率: 116.5014 cm^3
• 极化性: 46.031525 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.12
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6