1-(3-chlorophenyl)-4-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}piperazine

• ChemBase编号: 646640
• 分子式: C22H28ClN3O2S
• 平均质量: 433.99462
• 单一同位素质量: 433.15907583
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H28ClN3O2S/c1-28-16-20-7-8-21(29-20)22(27)26-9-3-6-19(15-26)25-12-10-24(11-13-25)18-5-2-4-17(23)14-18/h2,4-5,7-8,14,19H,3,6,9-13,15-16H2,1H3
• InChIKey: VXGVKSVSJOKYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}piperazine
• 别名: 1-(3-chlorophenyl)-4-(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4444427
• LogD (pH = 7.4): 3.8529367
• Log P: 4.0188293
• 摩尔折射率: 119.7546 cm^3
• 极化性: 45.464043 Å^3
• 极化表面积: 36.02 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: 3.1
• LOG S: -4.6
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4