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

• ChemBase编号: 711324
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: N1(C(=O)CCC1)C1CN(Cc2scc(c2)CN2CCCCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C20H31N3OS/c24-20-7-5-11-23(20)18-6-4-10-22(14-18)15-19-12-17(16-25-19)13-21-8-2-1-3-9-21/h12,16,18H,1-11,13-15H2
• InChIKey: HRMMPIIGSSUQTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6558053
• LogD (pH = 7.4): 0.72166896
• Log P: 2.5573933
• 摩尔折射率: 104.5721 cm^3
• 极化性: 40.512928 Å^3
• 极化表面积: 26.79 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: 1.94
• LOG S: -3.49
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5