ethyl 4-[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]piperidine-1-carboxylate

• ChemBase编号: 451946
• 分子式: C26H43N3O3
• 平均质量: 445.63792
• 单一同位素质量: 445.33044225
• SMILES: N1(C(=O)OCC)CCC(N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C26H43N3O3/c1-5-32-26(30)28-16-12-24(13-17-28)29(18-21(2)3)19-22-10-14-27(15-11-22)20-23-8-6-7-9-25(23)31-4/h6-9,21-22,24H,5,10-20H2,1-4H3
• InChIKey: KVHODWWMJMKROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-(isobutyl{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7645624
• LogD (pH = 7.4): -0.9154785
• Log P: 3.7184808
• 摩尔折射率: 131.1717 cm^3
• 极化性: 51.332848 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.07
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6