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

• ChemBase编号: 408143
• 分子式: C19H29ClN4O
• 平均质量: 364.91276
• 单一同位素质量: 364.20298925
• SMILES: N1(C(=O)CCCN)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: NCCCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H29ClN4O/c20-16-4-1-5-17(14-16)22-10-12-23(13-11-22)18-6-3-9-24(15-18)19(25)7-2-8-21/h1,4-5,14,18H,2-3,6-13,15,21H2
• InChIKey: XXDHKVWEIJCDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-amino-1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one
• 别名: (4-{3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}-4-oxobutyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2960725
• LogD (pH = 7.4): -1.04906
• Log P: 1.8451015
• 摩尔折射率: 103.6571 cm^3
• 极化性: 40.07549 Å^3
• 极化表面积: 52.81 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: 1
• Log P: 2.28
• LOG S: -3.81
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 5