3-(1H-imidazol-4-ylmethyl)-4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-2-one

• ChemBase编号: 379216
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(C(=O)NCC1)Cc1nc[nH]c1)C(=O)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCNC(=O)C1Cc1c[nH]cn1
• InChI: InChI=1S/C18H29N5O2/c1-2-6-22-7-3-14(4-8-22)10-17(24)23-9-5-20-18(25)16(23)11-15-12-19-13-21-15/h12-14,16H,2-11H2,1H3,(H,19,21)(H,20,25)
• InChIKey: YKTIBOSPSGCZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-ylmethyl)-4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-2-one
• IUPAC传统名: 3-(1H-imidazol-4-ylmethyl)-4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-2-one
• 别名: 3-(1H-imidazol-4-ylmethyl)-4-[(1-propyl-4-piperidinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.039066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.291508
• LogD (pH = 7.4): -2.1614323
• Log P: -0.16874272
• 摩尔折射率: 96.1577 cm^3
• 极化性: 37.26671 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.65
• LOG S: -2.49
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6