1-[1-(3-hydroxypropyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 324036
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c26-17-5-13-24-15-10-21(11-16-24)25-14-4-8-20(18-25)22(27)23-12-9-19-6-2-1-3-7-19/h1-3,6-7,20-21,26H,4-5,8-18H2,(H,23,27)
• InChIKey: PFFDESSSLGISCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-hydroxypropyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3-hydroxypropyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(3-hydroxypropyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.673938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0043945
• LogD (pH = 7.4): -1.7022969
• Log P: 1.2457192
• 摩尔折射率: 110.9113 cm^3
• 极化性: 43.222332 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.2
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8