N-methyl-3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-(piperidin-4-yl)benzamide

• ChemBase编号: 833996
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N(C2CCNCC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N(C1CCNCC1)C
• InChI: InChI=1S/C19H27N3O3S/c1-15-8-12-22(13-9-15)26(24,25)18-5-3-4-16(14-18)19(23)21(2)17-6-10-20-11-7-17/h3-5,8,14,17,20H,6-7,9-13H2,1-2H3
• InChIKey: DEZNOKTXVMQMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-(piperidin-4-yl)benzamide
• IUPAC传统名: N-methyl-3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N-(piperidin-4-yl)benzamide
• 别名: N-methyl-3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]-N-piperidin-4-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3640723
• LogD (pH = 7.4): -1.6791761
• Log P: 0.8560925
• 摩尔折射率: 104.4241 cm^3
• 极化性: 40.366047 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.32
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3