1-(3-chlorophenyl)-4-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 533828
• 分子式: C21H28ClN3S
• 平均质量: 389.98512
• 单一同位素质量: 389.16924659
• SMILES: c1(c(ccs1)C)CN1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1sccc1C
• InChI: InChI=1S/C21H28ClN3S/c1-17-7-13-26-21(17)16-23-8-3-6-20(15-23)25-11-9-24(10-12-25)19-5-2-4-18(22)14-19/h2,4-5,7,13-14,20H,3,6,8-12,15-16H2,1H3
• InChIKey: XSEFWIICFHFIGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6877713
• LogD (pH = 7.4): 3.0714493
• Log P: 5.167439
• 摩尔折射率: 113.1155 cm^3
• 极化性: 43.342392 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.89
• LOG S: -4.02
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4