4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine-4-carbonitrile

• ChemBase编号: 575374
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1ccc(cc1)CN1CCCC1)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c25-19-24(22-6-2-1-3-7-22)12-16-27(17-13-24)23(28)21-10-8-20(9-11-21)18-26-14-4-5-15-26/h1-3,6-11H,4-5,12-18H2
• InChIKey: JNVVKWPFDPGUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine-4-carbonitrile
• IUPAC传统名: 4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine-4-carbonitrile
• 别名: 4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1995444
• LogD (pH = 7.4): 1.7530875
• Log P: 3.4393103
• 摩尔折射率: 112.9707 cm^3
• 极化性: 42.928772 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: 2.04
• LOG S: -3.93
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4