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

• ChemBase编号: 511580
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(Cc2ccncc2)CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H25N3O/c21-17(19-16-2-3-16)4-1-14-7-11-20(12-8-14)13-15-5-9-18-10-6-15/h5-6,9-10,14,16H,1-4,7-8,11-13H2,(H,19,21)
• InChIKey: MOWNWFPGJPCZLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.745082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8268638
• LogD (pH = 7.4): -0.16315967
• Log P: 1.2855489
• 摩尔折射率: 83.9319 cm^3
• 极化性: 32.802925 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.35
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6