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

• ChemBase编号: 557020
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: s1c(ccc1CN1CC(N2CCOCC2)CCC1)C1CCCC1
• Canonical SMILES: O1CCN(CC1)C1CCCN(C1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C19H30N2OS/c1-2-5-16(4-1)19-8-7-18(23-19)15-20-9-3-6-17(14-20)21-10-12-22-13-11-21/h7-8,16-17H,1-6,9-15H2
• InChIKey: QLQUJIKZMHWSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-3-yl}morpholine
• 别名: 4-{1-[(5-cyclopentyl-2-thienyl)methyl]-3-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65670526
• LogD (pH = 7.4): 2.2420185
• Log P: 3.8960927
• 摩尔折射率: 97.2471 cm^3
• 极化性: 38.079018 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -2.34
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4