1-[(3-chloro-4-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 838908
• 分子式: C18H28ClN3O
• 平均质量: 337.88742
• 单一同位素质量: 337.19209021
• SMILES: N1(C2CCN(CC2)C)CCN(Cc2cc(c(cc2)OC)Cl)CC1
• Canonical SMILES: COc1ccc(cc1Cl)CN1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C18H28ClN3O/c1-20-7-5-16(6-8-20)22-11-9-21(10-12-22)14-15-3-4-18(23-2)17(19)13-15/h3-4,13,16H,5-12,14H2,1-2H3
• InChIKey: NEIMOSAULNBQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-(3-chloro-4-methoxybenzyl)-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5785816
• LogD (pH = 7.4): 0.2599285
• Log P: 2.2349417
• 摩尔折射率: 97.3699 cm^3
• 极化性: 38.105297 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.35
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4