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

• ChemBase编号: 648498
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: c1(cc(sc1)CN1CC(N2CCOCC2)CCC1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)Cc1csc(c1)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C20H33N3OS/c1-2-6-21(7-3-1)14-18-13-20(25-17-18)16-22-8-4-5-19(15-22)23-9-11-24-12-10-23/h13,17,19H,1-12,14-16H2
• InChIKey: NIFXMKVRRKWJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)morpholine
• 别名: 4-(1-{[4-(1-piperidinylmethyl)-2-thienyl]methyl}-3-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.877463
• LogD (pH = 7.4): 0.47022787
• Log P: 2.8849955
• 摩尔折射率: 106.4801 cm^3
• 极化性: 41.525642 Å^3
• 极化表面积: 18.95 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: 0
• Log P: 3.22
• LOG S: -0.44
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5