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

• ChemBase编号: 567852
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)NC1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NC1CCCC1
• InChI: InChI=1S/C19H35N3O/c1-15(2)21-12-9-18(10-13-21)22-11-5-6-16(14-22)19(23)20-17-7-3-4-8-17/h15-18H,3-14H2,1-2H3,(H,20,23)
• InChIKey: IJNUGXOECPBXHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.819411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.559182
• LogD (pH = 7.4): -1.0763005
• Log P: 1.990812
• 摩尔折射率: 95.9666 cm^3
• 极化性: 37.80477 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.43
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3