N,N-dimethyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 381126
• 分子式: C17H28N4S
• 平均质量: 320.49602
• 单一同位素质量: 320.20346792
• SMILES: n1c(N(C)C)ccc(CN2CCC(N3CCSCC3)CC2)c1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C17H28N4S/c1-19(2)17-4-3-15(13-18-17)14-20-7-5-16(6-8-20)21-9-11-22-12-10-21/h3-4,13,16H,5-12,14H2,1-2H3
• InChIKey: YVVYKOOVIQNKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.606252
• LogD (pH = 7.4): -0.19752431
• Log P: 1.7874365
• 摩尔折射率: 97.9971 cm^3
• 极化性: 37.333645 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.13
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4