4-methoxy-2-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 599420
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(Cc2nccc(c2)OC)CCC1
• Canonical SMILES: COc1ccnc(c1)CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H23N5OS/c1-25-18-4-5-20-16(9-18)11-23-7-2-3-15(10-23)19-21-6-8-24(19)12-17-13-26-14-22-17/h4-6,8-9,13-15H,2-3,7,10-12H2,1H3
• InChIKey: JMXAYFYHCWZUFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5088383
• LogD (pH = 7.4): 1.3599881
• Log P: 1.739389
• 摩尔折射率: 101.618 cm^3
• 极化性: 39.250824 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.55
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6