3-{1-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl}benzonitrile

• ChemBase编号: 840966
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: C(=O)(N1CCC(c2cc(C#N)ccc2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C23H27N3O/c1-17-6-4-9-21(14-17)22(25(2)3)23(27)26-12-10-19(11-13-26)20-8-5-7-18(15-20)16-24/h4-9,14-15,19,22H,10-13H2,1-3H3
• InChIKey: VBNWBCOBDAZNTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl}benzonitrile
• IUPAC传统名: 3-{1-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl}benzonitrile
• 别名: 3-{1-[(dimethylamino)(3-methylphenyl)acetyl]-4-piperidinyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9932519
• LogD (pH = 7.4): 3.5859694
• Log P: 3.8856986
• 摩尔折射率: 109.5946 cm^3
• 极化性: 42.11497 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: 4.21
• LOG S: -5.7
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4