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

• ChemBase编号: 690097
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(ncc1)C1CCN(Cc2nccc(c2)OC)CC1)Cc1ncsc1
• Canonical SMILES: COc1ccnc(c1)CN1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H23N5OS/c1-25-18-2-5-20-16(10-18)11-23-7-3-15(4-8-23)19-21-6-9-24(19)12-17-13-26-14-22-17/h2,5-6,9-10,13-15H,3-4,7-8,11-12H2,1H3
• InChIKey: QNGWWUKHDURIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-methoxy-2-({4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)pyridine
• 别名: 4-methoxy-2-({4-[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): -0.7064048
• LogD (pH = 7.4): 1.2672155
• Log P: 1.5834816
• 摩尔折射率: 101.772 cm^3
• 极化性: 39.251194 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: 0.67
• LOG S: -1.46
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6