1-(1-methylazepane-2-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 785664
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)C1N(C)CCCCC1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)C1CCCCCN1C)c1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-22-13-7-3-6-10-18(22)19(24)23-14-11-20(16-21,12-15-23)17-8-4-2-5-9-17/h2,4-5,8-9,18H,3,6-7,10-15H2,1H3
• InChIKey: CKADJSOYWSQCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylazepane-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(1-methylazepane-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(1-methyl-2-azepanyl)carbonyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20057932
• LogD (pH = 7.4): 1.5578655
• Log P: 2.636331
• 摩尔折射率: 96.1338 cm^3
• 极化性: 37.23019 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.06
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2