4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 369156
• 分子式: C27H37N7O2
• 平均质量: 491.62838
• 单一同位素质量: 491.30087346
• SMILES: n1nc2c(n1CCCNC1CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCn1nnc2c1cccc2)NCCN1CCOCC1
• InChI: InChI=1S/C27H37N7O2/c35-27(29-13-17-32-18-20-36-21-19-32)22-6-8-24(9-7-22)33-15-10-23(11-16-33)28-12-3-14-34-26-5-2-1-4-25(26)30-31-34/h1-2,4-9,23,28H,3,10-21H2,(H,29,35)
• InChIKey: OIJBRCHSHAKXLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689933
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0108407
• LogD (pH = 7.4): -0.92143404
• Log P: 1.9129013
• 摩尔折射率: 153.8822 cm^3
• 极化性: 55.326 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.4
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 10