1-(1-{1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 556166
• 分子式: C20H32ClN3O
• 平均质量: 365.94058
• 单一同位素质量: 365.22339034
• SMILES: N1(C(C2CCN(Cc3cc(c(cc3)OC)Cl)CC2)C)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1Cl)CN1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H32ClN3O/c1-16(24-12-10-22(2)11-13-24)18-6-8-23(9-7-18)15-17-4-5-20(25-3)19(21)14-17/h4-5,14,16,18H,6-13,15H2,1-3H3
• InChIKey: GDIRJIUQAWRAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(3-chloro-4-methoxybenzyl)-4-piperidinyl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.417866
• LogD (pH = 7.4): 0.50153553
• Log P: 3.1121175
• 摩尔折射率: 106.6067 cm^3
• 极化性: 41.79165 Å^3
• 极化表面积: 18.95 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: 2.5
• LOG S: -3.0
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5