2-(3,3-diphenylpiperidine-1-carbonyl)pyrazine

• ChemBase编号: 371142
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: N1(C(=O)c2nccnc2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21N3O/c26-21(20-16-23-13-14-24-20)25-15-7-12-22(17-25,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16H,7,12,15,17H2
• InChIKey: KBHAYEZNSGBEQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-diphenylpiperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(3,3-diphenylpiperidine-1-carbonyl)pyrazine
• 别名: 2-[(3,3-diphenylpiperidin-1-yl)carbonyl]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0826912
• LogD (pH = 7.4): 3.0826914
• Log P: 3.0826914
• 摩尔折射率: 111.9401 cm^3
• 极化性: 39.051823 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.79
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3