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

• ChemBase编号: 381663
• 分子式: C23H29ClN4O
• 平均质量: 412.95556
• 单一同位素质量: 412.20298925
• SMILES: N1(C(=O)CCc2cnccc2)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C23H29ClN4O/c24-20-5-1-6-21(16-20)26-12-14-27(15-13-26)22-7-3-11-28(18-22)23(29)9-8-19-4-2-10-25-17-19/h1-2,4-6,10,16-17,22H,3,7-9,11-15,18H2
• InChIKey: LWQOXPSBZXPDQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0899642
• LogD (pH = 7.4): 2.867453
• Log P: 3.3047934
• 摩尔折射率: 118.009 cm^3
• 极化性: 45.40069 Å^3
• 极化表面积: 39.68 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: 2.3
• LOG S: -3.88
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5