3-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 389427
• 分子式: C18H29ClN4O2S
• 平均质量: 400.96646
• 单一同位素质量: 400.16997487
• SMILES: n1c(sc(c1Cl)CN1CC(CCC(=O)N2CCOCC2)CCC1)N(C)C
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C18H29ClN4O2S/c1-21(2)18-20-17(19)15(26-18)13-22-7-3-4-14(12-22)5-6-16(24)23-8-10-25-11-9-23/h14H,3-13H2,1-2H3
• InChIKey: WHBYJPYRFNPTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-chloro-N,N-dimethyl-5-({3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44417053
• LogD (pH = 7.4): 2.1177018
• Log P: 2.5285342
• 摩尔折射率: 107.5323 cm^3
• 极化性: 40.838398 Å^3
• 极化表面积: 48.91 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: 2.01
• LOG S: -2.18
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5