1-(3-chlorophenyl)-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 726313
• 分子式: C21H28ClN3S
• 平均质量: 389.98512
• 单一同位素质量: 389.16924659
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3sc(cc3)C)CCC2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H28ClN3S/c1-17-7-8-21(26-17)16-23-9-3-6-20(15-23)25-12-10-24(11-13-25)19-5-2-4-18(22)14-19/h2,4-5,7-8,14,20H,3,6,9-13,15-16H2,1H3
• InChIKey: YGPPJRLPACOFLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.870124
• LogD (pH = 7.4): 3.3665164
• Log P: 5.299878
• 摩尔折射率: 113.1306 cm^3
• 极化性: 43.345943 Å^3
• 极化表面积: 9.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.26
• 极化表面积: 9.72 Å^2