N-[2-(morpholin-4-yl)ethyl]-4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 553804
• 分子式: C25H36N4O2S
• 平均质量: 456.64394
• 单一同位素质量: 456.25589741
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NC(Cc2cscc2)C)CC1
• Canonical SMILES: CC(Cc1cscc1)NC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C25H36N4O2S/c1-20(18-21-8-17-32-19-21)27-23-6-10-29(11-7-23)24-4-2-22(3-5-24)25(30)26-9-12-28-13-15-31-16-14-28/h2-5,8,17,19-20,23,27H,6-7,9-16,18H2,1H3,(H,26,30)
• InChIKey: VHFGMGYJCAOAJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)benzamide
• 别名: 4-(4-{[1-methyl-2-(3-thienyl)ethyl]amino}-1-piperidinyl)-N-[2-(4-morpholinyl)ethyl]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): -1.1020557
• LogD (pH = 7.4): 0.24162471
• Log P: 2.8096595
• 摩尔折射率: 132.6039 cm^3
• 极化性: 50.52856 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: 3.02
• LOG S: -3.88
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 9