ethyl 1-(isoquinolin-5-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 562407
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2c3c(cncc3)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc2c1ccnc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H30N2O3/c1-3-31-25(29)26(17-20-6-4-9-23(16-20)30-2)11-14-28(15-12-26)19-22-8-5-7-21-18-27-13-10-24(21)22/h4-10,13,16,18H,3,11-12,14-15,17,19H2,1-2H3
• InChIKey: IPPZMTWLYBHXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(isoquinolin-5-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(isoquinolin-5-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(5-isoquinolinylmethyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1932092
• LogD (pH = 7.4): 2.9381247
• Log P: 4.238975
• 摩尔折射率: 122.4538 cm^3
• 极化性: 49.06 Å^3
• 极化表面积: 51.66 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: 4.24
• LOG S: -3.51
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5