1-(1-cyclopentylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 473807
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: C(=O)(C1CN(C2CCN(CC2)C2CCCC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1CCCC1)NC1CC1
• InChI: InChI=1S/C19H33N3O/c23-19(20-16-7-8-16)15-4-3-11-22(14-15)18-9-12-21(13-10-18)17-5-1-2-6-17/h15-18H,1-14H2,(H,20,23)
• InChIKey: NKSGUBNSCXUYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopentylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-cyclopentyl-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.739984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0645466
• LogD (pH = 7.4): -1.6749544
• Log P: 1.6829935
• 摩尔折射率: 94.0104 cm^3
• 极化性: 37.072514 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: 1.51
• LOG S: -2.33
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4