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

• ChemBase编号: 610755
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CN(CCOC)C)CCC1
• Canonical SMILES: COCCN(CC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C20H29N5O2/c1-23(12-13-27-2)16-19(26)24-10-3-4-18(15-24)20-22-9-11-25(20)14-17-5-7-21-8-6-17/h5-9,11,18H,3-4,10,12-16H2,1-2H3
• InChIKey: UIHSAQUHQMCEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)(methyl)amino]-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(2-methoxyethyl)(methyl)amino]-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: (2-methoxyethyl)methyl(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.20504
• LogD (pH = 7.4): 0.1742443
• Log P: 0.42226788
• 摩尔折射率: 105.1219 cm^3
• 极化性: 40.55436 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -1.64
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8