ethyl 1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 398319
• 分子式: C22H33NO4
• 平均质量: 375.50172
• 单一同位素质量: 375.24095854
• SMILES: N1(C2Cc3c(CC2)ccc(c3)OC)CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C1CCc2c(C1)cc(cc2)OC)C(=O)OCC
• InChI: InChI=1S/C22H33NO4/c1-4-27-21(24)22(11-14-25-2)9-12-23(13-10-22)19-7-5-17-6-8-20(26-3)16-18(17)15-19/h6,8,16,19H,4-5,7,9-15H2,1-3H3
• InChIKey: YWVHUUILYHUDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-(7-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3060822
• LogD (pH = 7.4): 1.9923558
• Log P: 3.3727002
• 摩尔折射率: 107.0812 cm^3
• 极化性: 41.838474 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.15
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4