N-[2-(morpholin-4-yl)ethyl]-4-[4-(4-phenylazepan-1-yl)piperidin-1-yl]benzamide

• ChemBase编号: 707628
• 分子式: C30H42N4O2
• 平均质量: 490.68008
• 单一同位素质量: 490.3307766
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(N2CCC(c3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCCC(CC1)c1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C30H42N4O2/c35-30(31-15-20-32-21-23-36-24-22-32)27-8-10-28(11-9-27)34-18-13-29(14-19-34)33-16-4-7-26(12-17-33)25-5-2-1-3-6-25/h1-3,5-6,8-11,26,29H,4,7,12-24H2,(H,31,35)
• InChIKey: NHKYHWXXGBQVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-[4-(4-phenylazepan-1-yl)piperidin-1-yl]benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-[4-(4-phenylazepan-1-yl)piperidin-1-yl]benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-[4-(4-phenyl-1-azepanyl)-1-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46874857
• LogD (pH = 7.4): 0.9301636
• Log P: 3.6983142
• 摩尔折射率: 148.393 cm^3
• 极化性: 56.695023 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.35
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7