1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 317143
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)CN1CCCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-22-10-5-11-23(15-14-22)16-19(25)24-12-8-20(17-21,9-13-24)18-6-3-2-4-7-18/h2-4,6-7H,5,8-16H2,1H3
• InChIKey: QSXRPKDTEHGVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.54

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9927949
• LogD (pH = 7.4): -0.25189605
• Log P: 1.0365194
• 摩尔折射率: 100.561 cm^3
• 极化性: 38.755756 Å^3
• 极化表面积: 50.58 Å^2