4-(5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 637048
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(ncc(s1)CN1CC(OCc2cnccc2)CCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H26N4O2S/c1-3-16(11-20-5-1)15-25-17-4-2-6-22(13-17)14-18-12-21-19(26-18)23-7-9-24-10-8-23/h1,3,5,11-12,17H,2,4,6-10,13-15H2
• InChIKey: TZHKKRSMVVNNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13818705
• LogD (pH = 7.4): 1.6350377
• Log P: 2.2050579
• 摩尔折射率: 103.28 cm^3
• 极化性: 39.650627 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: 0.36
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6