3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 665686
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CC2CC(OCC2)(C)C)CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H35N3O2/c1-22(2)14-19(9-13-27-22)17-25-11-7-18(8-12-25)5-6-21(26)24-16-20-4-3-10-23-15-20/h3-4,10,15,18-19H,5-9,11-14,16-17H2,1-2H3,(H,24,26)
• InChIKey: ZJIGVHATFLTCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.447938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6181412
• LogD (pH = 7.4): -0.9461807
• Log P: 1.9389229
• 摩尔折射率: 109.0712 cm^3
• 极化性: 42.70328 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.63
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7