1-{1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}-4-methylpiperazine

• ChemBase编号: 603268
• 分子式: C17H25Cl2N3O
• 平均质量: 358.3059
• 单一同位素质量: 357.1374678
• SMILES: c1(c(c(cc(c1)Cl)Cl)OC)CN1CC(N2CCN(CC2)C)CC1
• Canonical SMILES: COc1c(CN2CCC(C2)N2CCN(CC2)C)cc(cc1Cl)Cl
• InChI: InChI=1S/C17H25Cl2N3O/c1-20-5-7-22(8-6-20)15-3-4-21(12-15)11-13-9-14(18)10-16(19)17(13)23-2/h9-10,15H,3-8,11-12H2,1-2H3
• InChIKey: BMWOHRCPEFVJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• 别名: 1-[1-(3,5-dichloro-2-methoxybenzyl)pyrrolidin-3-yl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1407624
• LogD (pH = 7.4): 1.551634
• Log P: 2.7790267
• 摩尔折射率: 97.3093 cm^3
• 极化性: 38.13252 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: 1.53
• LOG S: -2.11
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4