{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 688543
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N(Cc1cnccc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccnc1)CC1CCCO1
• InChI: InChI=1S/C20H33N3O2/c1-24-13-11-22-9-6-18(7-10-22)15-23(17-20-5-3-12-25-20)16-19-4-2-8-21-14-19/h2,4,8,14,18,20H,3,5-7,9-13,15-17H2,1H3
• InChIKey: OETWLOCQMGSJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-(3-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.891801
• LogD (pH = 7.4): -1.7590704
• Log P: 1.5559906
• 摩尔折射率: 102.0111 cm^3
• 极化性: 40.032402 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -0.11
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8