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

• ChemBase编号: 845033
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(CC1)NCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1)NCCN1CCOCC1
• InChI: InChI=1S/C25H35N5O3/c31-25(28-10-14-29-15-18-32-19-16-29)21-3-5-23(6-4-21)30-12-7-22(8-13-30)27-11-17-33-24-2-1-9-26-20-24/h1-6,9,20,22,27H,7-8,10-19H2,(H,28,31)
• InChIKey: SVZYRFYZOKRWIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9001424
• LogD (pH = 7.4): -1.088277
• Log P: 1.0258855
• 摩尔折射率: 130.107 cm^3
• 极化性: 49.90189 Å^3
• 极化表面积: 78.96 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: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.13
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 10