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

• ChemBase编号: 660565
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(cscc1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cscc1)Cc1ccncc1
• InChI: InChI=1S/C20H29N3OS/c1-24-12-11-22-9-4-19(5-10-22)15-23(16-20-6-13-25-17-20)14-18-2-7-21-8-3-18/h2-3,6-8,13,17,19H,4-5,9-12,14-16H2,1H3
• InChIKey: SRIFFQCZFXZFJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.739446
• LogD (pH = 7.4): -0.5495726
• Log P: 2.6423166
• 摩尔折射率: 105.4748 cm^3
• 极化性: 40.94345 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -1.24
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8