4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 599452
• 分子式: C23H31ClN4O2S
• 平均质量: 463.03584
• 单一同位素质量: 462.18562493
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NCc2sc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(s1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C23H31ClN4O2S/c24-22-6-5-21(31-22)17-26-19-7-10-28(11-8-19)20-3-1-18(2-4-20)23(29)25-9-12-27-13-15-30-16-14-27/h1-6,19,26H,7-17H2,(H,25,29)
• InChIKey: FRTVNTBAVXCCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-(4-{[(5-chloro-2-thienyl)methyl]amino}-1-piperidinyl)-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.5

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.689931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7364602
• LogD (pH = 7.4): 1.38168
• Log P: 3.0069034
• 摩尔折射率: 127.1789 cm^3
• 极化性: 48.86773 Å^3
• 极化表面积: 56.84 Å^2