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

• ChemBase编号: 342073
• 分子式: C19H30N2S2
• 平均质量: 350.5849
• 单一同位素质量: 350.18504097
• SMILES: s1c(ccc1CN1CCC(N2CCSCC2)CC1)C1CCCC1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C19H30N2S2/c1-2-4-16(3-1)19-6-5-18(23-19)15-20-9-7-17(8-10-20)21-11-13-22-14-12-21/h5-6,16-17H,1-4,7-15H2
• InChIKey: DWICDVBGZMPCCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.73648673
• LogD (pH = 7.4): 1.8788468
• Log P: 4.0183487
• 摩尔折射率: 103.7535 cm^3
• 极化性: 40.456524 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.44
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4