2-(4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 588971
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(c2nccnc2)CCN(Cc2cc(CN3CCCC3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C21H29N5O/c1-27-20-5-4-18(14-19(20)17-24-8-2-3-9-24)16-25-10-12-26(13-11-25)21-15-22-6-7-23-21/h4-7,14-15H,2-3,8-13,16-17H2,1H3
• InChIKey: SALXTGGWTJKOMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-{4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2301118
• LogD (pH = 7.4): 0.673351
• Log P: 2.001518
• 摩尔折射率: 109.6959 cm^3
• 极化性: 41.794537 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.32
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6