1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-[methyl(piperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 458213
• 分子式: C19H29ClN4O
• 平均质量: 364.91276
• 单一同位素质量: 364.20298925
• SMILES: C(=O)(N1CCN(Cc2cc(Cl)ccc2)CC1)CN(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H29ClN4O/c1-22(18-5-7-21-8-6-18)15-19(25)24-11-9-23(10-12-24)14-16-3-2-4-17(20)13-16/h2-4,13,18,21H,5-12,14-15H2,1H3
• InChIKey: JIYBEDHGLZEVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-[methyl(piperidin-4-yl)amino]ethanone
• 别名: N-{2-[4-(3-chlorobenzyl)-1-piperazinyl]-2-oxoethyl}-N-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9546144
• LogD (pH = 7.4): -1.6523552
• Log P: 1.1279578
• 摩尔折射率: 103.3122 cm^3
• 极化性: 40.457176 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 1.94
• LOG S: -3.52
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5