1-[2-(pyridin-4-yl)ethyl]-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazine

• ChemBase编号: 854670
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C20H26N4OS/c25-20(19-4-3-18(26-19)17-2-1-8-22-17)24-14-12-23(13-15-24)11-7-16-5-9-21-10-6-16/h3-6,9-10,17,22H,1-2,7-8,11-15H2
• InChIKey: XDMLNCYYLXXVAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2235417
• LogD (pH = 7.4): -0.08267566
• Log P: 1.9830539
• 摩尔折射率: 105.3238 cm^3
• 极化性: 40.455418 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.38
• LOG S: -1.78
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5