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

• ChemBase编号: 851647
• 分子式: C22H36N4O2S
• 平均质量: 420.61184
• 单一同位素质量: 420.25589741
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3scc(c3)CN3CCCC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C22H36N4O2S/c1-2-28-22(27)26-12-10-25(11-13-26)20-6-5-9-24(16-20)17-21-14-19(18-29-21)15-23-7-3-4-8-23/h14,18,20H,2-13,15-17H2,1H3
• InChIKey: FYRMQXSLTFTDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2571814
• LogD (pH = 7.4): 0.046691094
• Log P: 2.7090402
• 摩尔折射率: 119.4981 cm^3
• 极化性: 46.418438 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.24
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5