N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(4-methylpiperazin-1-yl)propanamide

• ChemBase编号: 354791
• 分子式: C23H37ClN4O
• 平均质量: 421.01908
• 单一同位素质量: 420.2655895
• SMILES: C(=O)(CCN1CCN(CC1)C)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H37ClN4O/c1-25-14-16-27(17-15-25)13-10-23(29)26(2)18-21-4-3-11-28(19-21)12-9-20-5-7-22(24)8-6-20/h5-8,21H,3-4,9-19H2,1-2H3
• InChIKey: PNEGWEVADMJMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(4-methyl-1-piperazinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6937485
• LogD (pH = 7.4): -0.42829627
• Log P: 2.5388372
• 摩尔折射率: 122.7805 cm^3
• 极化性: 47.748547 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -1.28
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 8