ethyl 1-(1-benzylpiperidin-4-yl)-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 536517
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(C2CCN(CC2)Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCN(CC1)Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C24H36N2O2/c1-2-28-23(27)24(18-20-8-9-20)12-16-26(17-13-24)22-10-14-25(15-11-22)19-21-6-4-3-5-7-21/h3-7,20,22H,2,8-19H2,1H3
• InChIKey: CEUUBUPCIQSIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-benzylpiperidin-4-yl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-benzylpiperidin-4-yl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1'-benzyl-4-(cyclopropylmethyl)-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1871871
• LogD (pH = 7.4): 1.4847386
• Log P: 3.7857063
• 摩尔折射率: 114.4008 cm^3
• 极化性: 45.1218 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6