N-cyclopropyl-3-[1-(cyclopropylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 340637
• 分子式: C15H26N2O
• 平均质量: 250.37974
• 单一同位素质量: 250.20451346
• SMILES: N1(CC2CC2)CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)CC1CC1
• InChI: InChI=1S/C15H26N2O/c18-15(16-14-4-5-14)6-3-12-7-9-17(10-8-12)11-13-1-2-13/h12-14H,1-11H2,(H,16,18)
• InChIKey: HTBIBLUTPPCQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(cyclopropylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(cyclopropylmethyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(cyclopropylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.850263
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9119679
• LogD (pH = 7.4): -1.1166093
• Log P: 1.5593256
• 摩尔折射率: 73.4182 cm^3
• 极化性: 28.905312 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.39
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6