1-ethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 495730
• 分子式: C26H43N3O
• 平均质量: 413.63912
• 单一同位素质量: 413.34061301
• SMILES: N(C1CCN(CC1)CC)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCN1CCC(CC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H43N3O/c1-3-27-16-12-25(13-17-27)29(21-26-9-6-18-30-26)19-23-10-14-28(15-11-23)20-24-8-5-4-7-22(24)2/h4-5,7-8,23,25-26H,3,6,9-21H2,1-2H3
• InChIKey: BCCRVAFQAMCAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-ethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)piperidin-4-amine
• 别名: 1-ethyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.0028725
• LogD (pH = 7.4): -1.7164671
• Log P: 3.717674
• 摩尔折射率: 128.3654 cm^3
• 极化性: 50.21463 Å^3
• 极化表面积: 18.95 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: 4.29
• LOG S: -1.74
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7