1-(4-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 494553
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2CCN(C(=O)C)CC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H29N5O2/c1-17(28)25-11-7-19(8-12-25)22(29)26-13-5-18(6-14-26)21-24-10-15-27(21)16-20-4-2-3-9-23-20/h2-4,9-10,15,18-19H,5-8,11-14,16H2,1H3
• InChIKey: SRWGECSTNRQXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 2-[(2-{1-[(1-acetylpiperidin-4-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53732485
• LogD (pH = 7.4): 0.18792826
• Log P: 0.2168295
• 摩尔折射率: 110.2787 cm^3
• 极化性: 42.507362 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.23
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4