N-[(2-methoxynaphthalen-1-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 710948
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c2c(ccc1OC)cccc2)CNC1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1
• Canonical SMILES: COc1ccc2c(c1CNC1CCN(CC1)c1ccc(cc1)C(=O)N1CCOCC1)cccc2
• InChI: InChI=1S/C28H33N3O3/c1-33-27-11-8-21-4-2-3-5-25(21)26(27)20-29-23-12-14-30(15-13-23)24-9-6-22(7-10-24)28(32)31-16-18-34-19-17-31/h2-11,23,29H,12-20H2,1H3
• InChIKey: AEWLYWXOSWMZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxynaphthalen-1-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(2-methoxynaphthalen-1-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• 别名: N-[(2-methoxy-1-naphthyl)methyl]-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1996732
• LogD (pH = 7.4): 1.3545537
• Log P: 3.3608184
• 摩尔折射率: 136.1153 cm^3
• 极化性: 53.10707 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.04
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5