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

• ChemBase编号: 317683
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)CCC1CCCCN1C
• InChI: InChI=1S/C21H33N3O2/c1-22-12-6-5-8-19(22)10-11-21(25)24-15-13-23(14-16-24)17-18-7-3-4-9-20(18)26-2/h3-4,7,9,19H,5-6,8,10-17H2,1-2H3
• InChIKey: ILBFRLYKGNOBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 1-(2-methoxybenzyl)-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): -2.2551517
• LogD (pH = 7.4): 0.113467366
• Log P: 2.1582909
• 摩尔折射率: 106.0808 cm^3
• 极化性: 41.433228 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.43
• LOG S: -3.9
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6