1-(pyridin-3-yl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 435354
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: N1(c2cnccc2)CCN(Cc2sc(cc2)CN2CCCC2)CC1
• Canonical SMILES: c1ccc(cn1)N1CCN(CC1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C19H26N4S/c1-2-9-21(8-1)15-18-5-6-19(24-18)16-22-10-12-23(13-11-22)17-4-3-7-20-14-17/h3-7,14H,1-2,8-13,15-16H2
• InChIKey: LSQDUZYZHQMTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-yl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-(pyridin-3-yl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• 别名: 1-(3-pyridinyl)-4-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.159044
• LogD (pH = 7.4): 0.99332637
• Log P: 2.827725
• 摩尔折射率: 101.7501 cm^3
• 极化性: 38.826073 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5