4-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 851045
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C20H25N3O/c1-15-17(11-18(13-21)22(15)2)14-23-10-5-4-9-20(23)16-7-6-8-19(12-16)24-3/h6-8,11-12,20H,4-5,9-10,14H2,1-3H3
• InChIKey: SDTDINVBOXERLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[2-(3-methoxyphenyl)-1-piperidinyl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8570253
• LogD (pH = 7.4): 2.6190708
• Log P: 3.6707964
• 摩尔折射率: 97.893 cm^3
• 极化性: 37.35834 Å^3
• 极化表面积: 41.19 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: 3.11
• LOG S: -3.47
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 4