dimethyl[1-(3-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenyl)ethyl]amine

• ChemBase编号: 718368
• 分子式: C20H33N3S
• 平均质量: 347.56112
• 单一同位素质量: 347.23951907
• SMILES: N1(C2CCSCC2)CCN(Cc2cc(C(N(C)C)C)ccc2)CC1
• Canonical SMILES: CN(C(c1cccc(c1)CN1CCN(CC1)C1CCSCC1)C)C
• InChI: InChI=1S/C20H33N3S/c1-17(21(2)3)19-6-4-5-18(15-19)16-22-9-11-23(12-10-22)20-7-13-24-14-8-20/h4-6,15,17,20H,7-14,16H2,1-3H3
• InChIKey: HXBXPLHOAXLRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(3-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(3-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-(3-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5007408
• LogD (pH = 7.4): -0.40144083
• Log P: 2.9723942
• 摩尔折射率: 108.0654 cm^3
• 极化性: 42.343044 Å^3
• 极化表面积: 9.72 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: 2.12
• LOG S: -2.54
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5