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

• ChemBase编号: 829295
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H39N3O2/c29-20-25(13-4-5-14-25)26-24(30)22-9-6-15-28(19-22)23-11-17-27(18-12-23)16-10-21-7-2-1-3-8-21/h1-3,7-8,22-23,29H,4-6,9-20H2,(H,26,30)
• InChIKey: NEJJLSHWTZFPTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.205014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9380107
• LogD (pH = 7.4): -0.4715456
• Log P: 2.46423
• 摩尔折射率: 122.3487 cm^3
• 极化性: 47.94385 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.47
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7