2-methyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 685428
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H21N5OS/c1-14-4-5-15(9-21-14)19(25)24-7-2-3-16(10-24)18-20-6-8-23(18)11-17-12-26-13-22-17/h4-6,8-9,12-13,16H,2-3,7,10-11H2,1H3
• InChIKey: NOQGOTIEAMLNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methyl-5-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6337983
• LogD (pH = 7.4): 1.2773501
• Log P: 1.3035542
• 摩尔折射率: 100.5976 cm^3
• 极化性: 38.06209 Å^3
• 极化表面积: 63.91 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: 0
• Log P: -0.08
• LOG S: -3.12
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4