N-[3-(3-methoxyphenyl)phenyl]-1-[(methylcarbamoyl)methyl]piperidine-2-carboxamide

• ChemBase编号: 827720
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CCCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1CCCCC1C(=O)Nc1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C22H27N3O3/c1-23-21(26)15-25-12-4-3-11-20(25)22(27)24-18-9-5-7-16(13-18)17-8-6-10-19(14-17)28-2/h5-10,13-14,20H,3-4,11-12,15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: VXSJZHJNNUFPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methoxyphenyl)phenyl]-1-[(methylcarbamoyl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-[3-(3-methoxyphenyl)phenyl]-1-[(methylcarbamoyl)methyl]piperidine-2-carboxamide
• 别名: N-(3'-methoxybiphenyl-3-yl)-1-[2-(methylamino)-2-oxoethyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.230722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8742656
• LogD (pH = 7.4): 2.5290992
• Log P: 2.549048
• 摩尔折射率: 110.6402 cm^3
• 极化性: 43.575226 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.33
• LOG S: -3.97
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6