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

• ChemBase编号: 625086
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: s1c(ccc1CN1CCCC1)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: c1ccc(cn1)C1OCCN(C1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C19H25N3OS/c1-2-9-21(8-1)13-17-5-6-18(24-17)14-22-10-11-23-19(15-22)16-4-3-7-20-12-16/h3-7,12,19H,1-2,8-11,13-15H2
• InChIKey: JFXLLRXPJQWDHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4699409
• LogD (pH = 7.4): 0.97863686
• Log P: 2.6552248
• 摩尔折射率: 98.5588 cm^3
• 极化性: 38.369152 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -0.53
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5