N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}piperidine-1-sulfonamide

• ChemBase编号: 430676
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S(=O)(=O)(N1CCCCC1)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H29N5O2S/c1-20-9-6-10-21(14-13-20)17-16(7-5-8-18-17)15-19-25(23,24)22-11-3-2-4-12-22/h5,7-8,19H,2-4,6,9-15H2,1H3
• InChIKey: GGXBILCMDFQKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}piperidine-1-sulfonamide
• IUPAC传统名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}piperidine-1-sulfonamide
• 别名: N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.54855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2691858
• LogD (pH = 7.4): -0.4182255
• Log P: 0.6464718
• 摩尔折射率: 101.787 cm^3
• 极化性: 39.57893 Å^3
• 极化表面积: 68.78 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: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.75
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3