4-(4-{[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 341923
• 分子式: C24H35N5O2S
• 平均质量: 457.632
• 单一同位素质量: 457.25114639
• SMILES: n1c(scc1C)C(NC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)C
• Canonical SMILES: CC(c1scc(n1)C)NC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C24H35N5O2S/c1-18-17-32-24(26-18)19(2)27-21-7-10-29(11-8-21)22-5-3-20(4-6-22)23(30)25-9-12-28-13-15-31-16-14-28/h3-6,17,19,21,27H,7-16H2,1-2H3,(H,25,30)
• InChIKey: GHBNOSNAWDGJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-(4-{[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}-1-piperidinyl)-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5081534
• LogD (pH = 7.4): 0.89256036
• Log P: 1.756075
• 摩尔折射率: 129.9451 cm^3
• 极化性: 49.658604 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -4.05
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8