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

• ChemBase编号: 426518
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCCN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CCCN1CCCC1
• InChI: InChI=1S/C20H29N5OS/c26-19(6-4-10-23-8-1-2-9-23)24-11-3-5-17(13-24)20-21-7-12-25(20)14-18-15-27-16-22-18/h7,12,15-17H,1-6,8-11,13-14H2
• InChIKey: WJMGHBCEHZACSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(pyrrolidin-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 1-(4-pyrrolidin-1-ylbutanoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6688855
• LogD (pH = 7.4): -0.77268887
• Log P: 1.3586519
• 摩尔折射率: 107.9169 cm^3
• 极化性: 41.49391 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7