1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 424898
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: N1(C(=O)CCc2ccncc2)CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H22ClN3O/c20-18-4-1-17(2-5-18)15-22-11-13-23(14-12-22)19(24)6-3-16-7-9-21-10-8-16/h1-2,4-5,7-10H,3,6,11-15H2
• InChIKey: VEQYNIPGQNUBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 1-(4-chlorobenzyl)-4-[3-(4-pyridinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8216376
• LogD (pH = 7.4): 2.6298077
• Log P: 2.6539373
• 摩尔折射率: 96.8928 cm^3
• 极化性: 37.61756 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5