1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 388976
• 分子式: C19H28ClN3O
• 平均质量: 349.89812
• 单一同位素质量: 349.19209021
• SMILES: C(=O)(N1CCN(Cc2cc(Cl)ccc2)CC1)C(N1CCCC1)CC
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)Cc1cccc(c1)Cl)N1CCCC1
• InChI: InChI=1S/C19H28ClN3O/c1-2-18(22-8-3-4-9-22)19(24)23-12-10-21(11-13-23)15-16-6-5-7-17(20)14-16/h5-7,14,18H,2-4,8-13,15H2,1H3
• InChIKey: MBYYCQPATKXBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(pyrrolidin-1-yl)butan-1-one
• 别名: 1-(3-chlorobenzyl)-4-[2-(1-pyrrolidinyl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.500366
• LogD (pH = 7.4): 1.7137244
• Log P: 2.9812837
• 摩尔折射率: 99.7147 cm^3
• 极化性: 38.93011 Å^3
• 极化表面积: 26.79 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: 3.31
• LOG S: -4.58
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5