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

• ChemBase编号: 596731
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: s1c(ccc1CN1CCCC1)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: C1CN(Cc2ccc(s2)CN2CCCC2)CC(C1)c1ccncn1
• InChI: InChI=1S/C19H26N4S/c1-2-10-22(9-1)13-17-5-6-18(24-17)14-23-11-3-4-16(12-23)19-7-8-20-15-21-19/h5-8,15-16H,1-4,9-14H2
• InChIKey: PUYIZJXCRTZITQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9203968
• LogD (pH = 7.4): 0.36939925
• Log P: 2.940627
• 摩尔折射率: 100.2564 cm^3
• 极化性: 38.555683 Å^3
• 极化表面积: 32.26 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: 1.35
• LOG S: -1.84
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5