3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 700422
• 分子式: C20H29N5O3S
• 平均质量: 419.54096
• 单一同位素质量: 419.19911081
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C20H29N5O3S/c1-23-15-21-22-20(23)29-19-5-3-17(28-19)14-24-8-6-16(7-9-24)2-4-18(26)25-10-12-27-13-11-25/h3,5,15-16H,2,4,6-14H2,1H3
• InChIKey: QOSRNXCRKCBMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-4-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3586509
• LogD (pH = 7.4): 0.41386366
• Log P: 1.2101239
• 摩尔折射率: 114.7181 cm^3
• 极化性: 43.50426 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.5
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 7