2-(6-methoxynaphthalen-2-yl)-4-(4-methylpiperidine-4-carbonyl)morpholine

• ChemBase编号: 670021
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)C2(CCNCC2)C)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C22H28N2O3/c1-22(7-9-23-10-8-22)21(25)24-11-12-27-20(15-24)18-4-3-17-14-19(26-2)6-5-16(17)13-18/h3-6,13-14,20,23H,7-12,15H2,1-2H3
• InChIKey: UMWBBVIDSHNSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-(4-methylpiperidine-4-carbonyl)morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-(4-methylpiperidine-4-carbonyl)morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-[(4-methylpiperidin-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.750717
• LogD (pH = 7.4): -0.14611603
• Log P: 2.4742012
• 摩尔折射率: 105.4626 cm^3
• 极化性: 42.580704 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.98
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3