1-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 394832
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: N1(CC2(N(CC1)C)CCC(=O)NCC2)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H33N5O/c1-24-13-14-26(17-21(24)7-4-20(27)23-10-8-21)19-5-11-25(12-6-19)16-18-3-2-9-22-15-18/h2-3,9,15,19H,4-8,10-14,16-17H2,1H3,(H,23,27)
• InChIKey: UCCYJWJSIPRIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.852552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.0288754
• LogD (pH = 7.4): -2.9382708
• Log P: -0.13674286
• 摩尔折射率: 108.6591 cm^3
• 极化性: 42.496338 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.26
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3