1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 685592
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCN2CC(CCC2)C)CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CCN1CCCC(C1)C
• InChI: InChI=1S/C20H31N3O2/c1-17-5-4-9-21(16-17)10-8-20(24)23-13-11-22(12-14-23)18-6-3-7-19(15-18)25-2/h3,6-7,15,17H,4-5,8-14,16H2,1-2H3
• InChIKey: GNVGWPMMAZNIRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0686927
• LogD (pH = 7.4): 0.13086599
• Log P: 2.3414824
• 摩尔折射率: 102.0131 cm^3
• 极化性: 39.203636 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.24
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4