N-methyl-1-[3-(morpholin-4-yl)benzoyl]-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 370787
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cccc(c1)N1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c1-26(14-12-21-7-3-2-4-8-21)24-11-6-13-28(20-24)25(29)22-9-5-10-23(19-22)27-15-17-30-18-16-27/h2-5,7-10,19,24H,6,11-18,20H2,1H3
• InChIKey: UPRWDFFFWPSTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[3-(morpholin-4-yl)benzoyl]-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-1-[3-(morpholin-4-yl)benzoyl]-N-(2-phenylethyl)piperidin-3-amine
• 别名: N-methyl-1-[3-(4-morpholinyl)benzoyl]-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46963835
• LogD (pH = 7.4): 2.0742657
• Log P: 3.658125
• 摩尔折射率: 123.0308 cm^3
• 极化性: 46.683582 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.68
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6