3-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 382967
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2C(=O)NCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C1NCCCC1C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H25N5O2/c26-19-17(4-2-8-23-19)20(27)24-10-5-16(6-11-24)18-22-9-12-25(18)14-15-3-1-7-21-13-15/h1,3,7,9,12-13,16-17H,2,4-6,8,10-11,14H2,(H,23,26)
• InChIKey: OXJJZMJHOYHLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 3-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 3-({4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 13.267003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5839424
• LogD (pH = 7.4): 0.2139878
• Log P: 0.2448214
• 摩尔折射率: 101.3103 cm^3
• 极化性: 38.830944 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -1.21
• LOG S: -0.86
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4