4-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)morpholine

• ChemBase编号: 422470
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: s1c(ccc1CN1CCCCC1)CN1CC(N2CCOCC2)CCC1
• Canonical SMILES: C1CCN(CC1)Cc1ccc(s1)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C20H33N3OS/c1-2-8-21(9-3-1)16-19-6-7-20(25-19)17-22-10-4-5-18(15-22)23-11-13-24-14-12-23/h6-7,18H,1-5,8-17H2
• InChIKey: SZOVAQJQNYSTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)morpholine
• 别名: 4-(1-{[5-(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): -2.8631737
• LogD (pH = 7.4): 0.44391552
• Log P: 3.0174348
• 摩尔折射率: 106.2642 cm^3
• 极化性: 41.52831 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: -0.46
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5