N-[2-(morpholin-4-yl)ethyl]-4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 538390
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(CC1)NCCc1sccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1cccs1)NCCN1CCOCC1
• InChI: InChI=1S/C24H34N4O2S/c29-24(26-11-14-27-15-17-30-18-16-27)20-3-5-22(6-4-20)28-12-8-21(9-13-28)25-10-7-23-2-1-19-31-23/h1-6,19,21,25H,7-18H2,(H,26,29)
• InChIKey: GDPUNTVXAXEYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-(4-{[2-(2-thienyl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.689932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3867116
• LogD (pH = 7.4): -0.05096082
• Log P: 2.525524
• 摩尔折射率: 128.0796 cm^3
• 极化性: 48.690983 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.08
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 9