N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-(piperidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 377321
• 分子式: C31H38N4O3
• 平均质量: 514.65842
• 单一同位素质量: 514.2943911
• SMILES: N(C(=O)c1ccc(N2CCCCC2)cc1)(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N(Cc1cccc(c1)OCCN1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C31H38N4O3/c36-31(27-10-12-29(13-11-27)34-15-4-1-5-16-34)35(25-28-8-2-3-14-32-28)24-26-7-6-9-30(23-26)38-22-19-33-17-20-37-21-18-33/h2-3,6-14,23H,1,4-5,15-22,24-25H2
• InChIKey: FZMJTYJIQBGULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-(piperidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-(piperidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-4-(1-piperidinyl)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9684443
• LogD (pH = 7.4): 4.1123304
• Log P: 4.184867
• 摩尔折射率: 151.6033 cm^3
• 极化性: 57.96363 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.51
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 10