N-cyclopentyl-4-(4-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 338283
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnc(o1)C)CN(C1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1)Cc1nnc(o1)C
• InChI: InChI=1S/C22H31N5O2/c1-16-24-25-21(29-16)15-26(2)19-11-13-27(14-12-19)20-9-7-17(8-10-20)22(28)23-18-5-3-4-6-18/h7-10,18-19H,3-6,11-15H2,1-2H3,(H,23,28)
• InChIKey: LAPMPLXKAGTOKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-(4-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.793375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41821584
• LogD (pH = 7.4): 1.1573938
• Log P: 1.4392581
• 摩尔折射率: 115.6319 cm^3
• 极化性: 42.938126 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.63
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6