2-(morpholin-4-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 618194
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H26N4O2S/c25-20(22-17-6-4-16(5-7-17)19-14-27-15-21-19)24-8-2-1-3-18(24)13-23-9-11-26-12-10-23/h4-7,14-15,18H,1-3,8-13H2,(H,22,25)
• InChIKey: IZQZVPAOMFFDLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(morpholin-4-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide
• 别名: 2-(morpholin-4-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.045596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.423035
• LogD (pH = 7.4): 2.6326964
• Log P: 2.7269084
• 摩尔折射率: 108.2695 cm^3
• 极化性: 42.39555 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.14
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4