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

• ChemBase编号: 684796
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CCC1CCCCN1C
• InChI: InChI=1S/C20H31N3O2/c1-21-11-4-3-6-17(21)9-10-20(24)23-14-12-22(13-15-23)18-7-5-8-19(16-18)25-2/h5,7-8,16-17H,3-4,6,9-15H2,1-2H3
• InChIKey: HNVXHGMQZLJHLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0309854
• LogD (pH = 7.4): 0.33382997
• Log P: 2.324938
• 摩尔折射率: 101.9667 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: 2.19
• LOG S: -3.59
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5