N-[(4-cyanophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 339300
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(CCC(C(=O)NCc2ccc(C#N)cc2)CC1)C1CCOCC1
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H25N3O2/c20-13-15-1-3-16(4-2-15)14-21-19(23)17-5-9-22(10-6-17)18-7-11-24-12-8-18/h1-4,17-18H,5-12,14H2,(H,21,23)
• InChIKey: MSCBQKXALWDDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyanophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-cyanophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-(4-cyanobenzyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.652086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.202041
• LogD (pH = 7.4): -1.0631478
• Log P: 1.221769
• 摩尔折射率: 93.8986 cm^3
• 极化性: 36.222214 Å^3
• 极化表面积: 65.36 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.09
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 4