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

• ChemBase编号: 628617
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(CC1)NCCc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1ccncc1)NCCN1CCOCC1
• InChI: InChI=1S/C25H35N5O2/c31-25(28-13-16-29-17-19-32-20-18-29)22-1-3-24(4-2-22)30-14-8-23(9-15-30)27-12-7-21-5-10-26-11-6-21/h1-6,10-11,23,27H,7-9,12-20H2,(H,28,31)
• InChIKey: SVODSUWIVJSYOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.733464
• LogD (pH = 7.4): -1.1660551
• Log P: 1.3949702
• 摩尔折射率: 128.9224 cm^3
• 极化性: 49.144203 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.47
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 9