1-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 760416
• 分子式: C23H29N3
• 平均质量: 347.49646
• 单一同位素质量: 347.23614794
• SMILES: C1(C#N)(CCN(Cc2cc(C(N(C)C)C)ccc2)CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1cccc(c1)C(N(C)C)C)c1ccccc1
• InChI: InChI=1S/C23H29N3/c1-19(25(2)3)21-9-7-8-20(16-21)17-26-14-12-23(18-24,13-15-26)22-10-5-4-6-11-22/h4-11,16,19H,12-15,17H2,1-3H3
• InChIKey: UWTGUAOTQRAKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{3-[1-(dimethylamino)ethyl]benzyl}-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.689439
• LogD (pH = 7.4): 1.5687397
• Log P: 4.093492
• 摩尔折射率: 109.5194 cm^3
• 极化性: 42.412052 Å^3
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.58
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 5