4-[(4-methylphenyl)sulfanyl]-1-(pyrrolidin-3-ylmethyl)piperidine

• ChemBase编号: 507826
• 分子式: C17H26N2S
• 平均质量: 290.46674
• 单一同位素质量: 290.18166984
• SMILES: N1(CC2CNCC2)CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)CC1CNCC1
• InChI: InChI=1S/C17H26N2S/c1-14-2-4-16(5-3-14)20-17-7-10-19(11-8-17)13-15-6-9-18-12-15/h2-5,15,17-18H,6-13H2,1H3
• InChIKey: GBFQXYJNPSKFCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)sulfanyl]-1-(pyrrolidin-3-ylmethyl)piperidine
• IUPAC传统名: 4-[(4-methylphenyl)sulfanyl]-1-(pyrrolidin-3-ylmethyl)piperidine
• 别名: 4-[(4-methylphenyl)thio]-1-(3-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.302201
• LogD (pH = 7.4): -1.4558254
• Log P: 2.6354816
• 摩尔折射率: 89.6822 cm^3
• 极化性: 35.193382 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.22
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4