4-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}thiomorpholine

• ChemBase编号: 685447
• 分子式: C22H32N2O3S
• 平均质量: 404.56608
• 单一同位素质量: 404.21336389
• SMILES: c1(C(=O)N2CCSCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCSCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32N2O3S/c1-26-19-6-7-21(20(16-19)22(25)24-12-14-28-15-13-24)27-18-8-10-23(11-9-18)17-4-2-3-5-17/h6-7,16-18H,2-5,8-15H2,1H3
• InChIKey: QRQAAHYXJLIPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}thiomorpholine
• IUPAC传统名: 4-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}thiomorpholine
• 别名: 4-{2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzoyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6741604
• LogD (pH = 7.4): 0.64680123
• Log P: 2.6985624
• 摩尔折射率: 115.0806 cm^3
• 极化性: 44.53947 Å^3
• 极化表面积: 42.01 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: 3.02
• LOG S: -3.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4