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

• ChemBase编号: 710969
• 分子式: C19H33N3OS
• 平均质量: 351.54982
• 单一同位素质量: 351.23443369
• SMILES: N1(CCC(CN(Cc2ccncc2)CCCSC)CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccncc1)CCCSC
• InChI: InChI=1S/C19H33N3OS/c1-23-14-13-21-11-6-19(7-12-21)17-22(10-3-15-24-2)16-18-4-8-20-9-5-18/h4-5,8-9,19H,3,6-7,10-17H2,1-2H3
• InChIKey: RVNIUXXYTIEDRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.508453
• LogD (pH = 7.4): -1.7766458
• Log P: 2.1456378
• 摩尔折射率: 105.5937 cm^3
• 极化性: 41.299755 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -0.91
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9