1-[1-(cyclopentylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 778826
• 分子式: C20H35N3O
• 平均质量: 333.5114
• 单一同位素质量: 333.27801276
• SMILES: C(=O)(C1CN(C2CCN(CC2)CC2CCCC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC1CCCC1)NC1CC1
• InChI: InChI=1S/C20H35N3O/c24-20(21-18-7-8-18)17-6-3-11-23(15-17)19-9-12-22(13-10-19)14-16-4-1-2-5-16/h16-19H,1-15H2,(H,21,24)
• InChIKey: SPUBKSTXINGBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclopentylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(cyclopentylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(cyclopentylmethyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.870698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.886545
• LogD (pH = 7.4): -1.5620297
• Log P: 1.9980063
• 摩尔折射率: 98.7412 cm^3
• 极化性: 38.916 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.54
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5