3-(1-methylpiperidin-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 417495
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(Cc2cnccc2)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H30N4O/c1-21-10-3-2-6-18(21)7-8-19(24)23-13-11-22(12-14-23)16-17-5-4-9-20-15-17/h4-5,9,15,18H,2-3,6-8,10-14,16H2,1H3
• InChIKey: TXAMANOYQWRULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(1-methyl-2-piperidinyl)propanoyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2394316
• LogD (pH = 7.4): -0.9375502
• Log P: 1.0982897
• 摩尔折射率: 97.4607 cm^3
• 极化性: 38.015614 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.18
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5