1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(thiolan-3-yl)piperidine-4-carboxamide

• ChemBase编号: 571173
• 分子式: C24H37N3OS
• 平均质量: 415.63508
• 单一同位素质量: 415.26573382
• SMILES: C(=O)(NC1CCSC1)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NC1CSCC1
• InChI: InChI=1S/C24H37N3OS/c28-24(25-22-12-18-29-19-22)21-8-16-27(17-9-21)23-10-14-26(15-11-23)13-4-7-20-5-2-1-3-6-20/h1-3,5-6,21-23H,4,7-19H2,(H,25,28)
• InChIKey: LZJKSGJGYUUBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(thiolan-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(thiolan-3-yl)piperidine-4-carboxamide
• 别名: 1'-(3-phenylpropyl)-N-(tetrahydro-3-thienyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.77742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6893642
• LogD (pH = 7.4): -0.17178205
• Log P: 2.8013158
• 摩尔折射率: 124.2503 cm^3
• 极化性: 48.555275 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.07
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7