2-(4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 726507
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)C2CCN(CC(=O)N)CC2)CCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H31N5O2/c21-18(26)14-23-9-5-16(6-10-23)20(27)25-8-1-2-17(13-25)19-22-7-11-24(19)12-15-3-4-15/h7,11,15-17H,1-6,8-10,12-14H2,(H2,21,26)
• InChIKey: YLKBFROXNIKXMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.388219
• LogD (pH = 7.4): -0.2438174
• Log P: 0.009188005
• 摩尔折射率: 103.7688 cm^3
• 极化性: 40.139545 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.32
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6