2-(pyridin-3-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 417608
• 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)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)Cc1cccnc1
• InChI: InChI=1S/C19H21N5OS/c25-18(9-15-3-1-5-20-10-15)23-7-2-4-16(11-23)19-21-6-8-24(19)12-17-13-26-14-22-17/h1,3,5-6,8,10,13-14,16H,2,4,7,9,11-12H2
• InChIKey: XBBDPEFWMJNIGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43025815
• LogD (pH = 7.4): 1.1253724
• Log P: 1.1523494
• 摩尔折射率: 100.0575 cm^3
• 极化性: 38.34564 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.01
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5