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

• ChemBase编号: 587990
• 分子式: C19H25ClN4S
• 平均质量: 376.9466
• 单一同位素质量: 376.1488455
• SMILES: N1(c2ncccc2Cl)CCN(Cc2scc(c2)CN2CCCC2)CC1
• Canonical SMILES: Clc1cccnc1N1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H25ClN4S/c20-18-4-3-5-21-19(18)24-10-8-23(9-11-24)14-17-12-16(15-25-17)13-22-6-1-2-7-22/h3-5,12,15H,1-2,6-11,13-14H2
• InChIKey: PBFCFYZMDYFJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloropyridin-2-yl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-(3-chloropyridin-2-yl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• 别名: 1-(3-chloropyridin-2-yl)-4-{[4-(pyrrolidin-1-ylmethyl)-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): -0.17204987
• LogD (pH = 7.4): 2.4341512
• Log P: 3.8937879
• 摩尔折射率: 107.0843 cm^3
• 极化性: 40.705334 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: 3.24
• LOG S: -3.71
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5