1-(morpholin-4-yl)-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)propan-1-one

• ChemBase编号: 522012
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: n1c(csc1CN1CC(CCC(=O)N2CCOCC2)CCC1)C(C)C
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C19H31N3O2S/c1-15(2)17-14-25-18(20-17)13-21-7-3-4-16(12-21)5-6-19(23)22-8-10-24-11-9-22/h14-16H,3-13H2,1-2H3
• InChIKey: MDYXWBPMWZCXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)propan-1-one
• IUPAC传统名: 3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19527632
• LogD (pH = 7.4): 1.8492533
• Log P: 2.2276378
• 摩尔折射率: 101.1001 cm^3
• 极化性: 39.464127 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.05
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5