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

• ChemBase编号: 731950
• 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)CN(C2CCCC2)C)CCC1
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H29N5OS/c1-23(18-6-2-3-7-18)13-19(26)24-9-4-5-16(11-24)20-21-8-10-25(20)12-17-14-27-15-22-17/h8,10,14-16,18H,2-7,9,11-13H2,1H3
• InChIKey: ZPZRCGBRCMHGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: N-methyl-N-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)cyclopentanamine

理论计算性质

JChem

• LogD (pH = 5.5): -1.7087796
• LogD (pH = 7.4): 0.6626877
• Log P: 1.7818824
• 摩尔折射率: 107.3347 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: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.4
• LOG S: -3.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0