1-[3-(1-methylpiperidin-2-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 404544
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)CCC1CCCCN1C)c1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-23-14-6-5-9-19(23)10-11-20(25)24-15-12-21(17-22,13-16-24)18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-16H2,1H3
• InChIKey: JUOYGULCILMIDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methylpiperidin-2-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[3-(1-methylpiperidin-2-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[3-(1-methyl-2-piperidinyl)propanoyl]-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): -0.7903409
• LogD (pH = 7.4): 0.57414347
• Log P: 2.5652473
• 摩尔折射率: 100.9121 cm^3
• 极化性: 39.073997 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.26
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4