N-cyclopropyl-3-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 853872
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)NC2CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H30N4O2S/c24-18(21-16-4-5-16)6-3-15-2-1-7-22(13-15)14-17-12-20-19(26-17)23-8-10-25-11-9-23/h12,15-16H,1-11,13-14H2,(H,21,24)
• InChIKey: PTCCJGOCLPORKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-cyclopropyl-3-(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.3744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76994276
• LogD (pH = 7.4): 1.0018944
• Log P: 1.9462007
• 摩尔折射率: 103.9807 cm^3
• 极化性: 39.967316 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.32
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7