(4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}morpholin-2-yl)methanamine

• ChemBase编号: 553089
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: s1c(ccc1CN1CCCCC1)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C16H27N3OS/c17-10-14-11-19(8-9-20-14)13-16-5-4-15(21-16)12-18-6-2-1-3-7-18/h4-5,14H,1-3,6-13,17H2
• InChIKey: RDYAILWQJUMTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}morpholin-2-yl)methanamine
• IUPAC传统名: (4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}morpholin-2-yl)methanamine
• 别名: 1-(4-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}morpholin-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6272516
• LogD (pH = 7.4): -1.7314414
• Log P: 1.7960091
• 摩尔折射率: 88.6539 cm^3
• 极化性: 34.88819 Å^3
• 极化表面积: 41.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.12
• 极化表面积: 41.73 Å^2
• 可自由旋转的化学键: 5