1-{2-[methyl({[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl})amino]ethyl}piperidin-2-one

• ChemBase编号: 821229
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: N1(C(=O)CCCC1)CCN(Cc1sc(cc1)CN1CCCC1)C
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCC1)CCN1CCCCC1=O
• InChI: InChI=1S/C18H29N3OS/c1-19(12-13-21-11-3-2-6-18(21)22)14-16-7-8-17(23-16)15-20-9-4-5-10-20/h7-8H,2-6,9-15H2,1H3
• InChIKey: AAIOJQVQVHDVGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.175245
• LogD (pH = 7.4): 0.10143557
• Log P: 2.2242682
• 摩尔折射率: 97.145 cm^3
• 极化性: 37.56087 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.34
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7