1-ethyl-4-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}piperazine

• ChemBase编号: 683374
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C20H32N4OS/c1-2-22-12-14-23(15-13-22)16-7-10-24(11-8-16)20(25)19-6-5-18(26-19)17-4-3-9-21-17/h5-6,16-17,21H,2-4,7-15H2,1H3
• InChIKey: WRGZSPOCCXNTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}piperazine
• IUPAC传统名: 1-ethyl-4-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}piperazine
• 别名: 1-ethyl-4-(1-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-4-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.618139
• LogD (pH = 7.4): -1.7684561
• Log P: 1.5712061
• 摩尔折射率: 108.3128 cm^3
• 极化性: 41.843727 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.02
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4