N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-4-phenylbenzamide

• ChemBase编号: 430402
• 分子式: C20H22N2O
• 平均质量: 306.40148
• 单一同位素质量: 306.17321333
• SMILES: C(=O)(NCC1=CCCN(C1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN1CCC=C(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H22N2O/c1-22-13-5-6-16(15-22)14-21-20(23)19-11-9-18(10-12-19)17-7-3-2-4-8-17/h2-4,6-12H,5,13-15H2,1H3,(H,21,23)
• InChIKey: HUYCQEFJMCXYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-4-phenylbenzamide
• IUPAC传统名: N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]-4-phenylbenzamide
• 别名: N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]biphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.925841
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2478255
• LogD (pH = 7.4): 2.0160391
• Log P: 3.010476
• 摩尔折射率: 96.0574 cm^3
• 极化性: 37.64602 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.12
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4