4-[2-(4-phenylpiperidin-1-yl)acetyl]piperazine-1-sulfonamide

• ChemBase编号: 361816
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1CCN(C(=O)CN2CCC(CC2)c2ccccc2)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C17H26N4O3S/c18-25(23,24)21-12-10-20(11-13-21)17(22)14-19-8-6-16(7-9-19)15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H2,18,23,24)
• InChIKey: UBKNKLZNAOMDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-phenylpiperidin-1-yl)acetyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[2-(4-phenylpiperidin-1-yl)acetyl]piperazine-1-sulfonamide
• 别名: 4-[(4-phenyl-1-piperidinyl)acetyl]-1-piperazinesulfonamide

理论计算性质

JChem

• Acid pKa: 11.418267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.664533
• LogD (pH = 7.4): -0.9168912
• Log P: -0.30725017
• 摩尔折射率: 97.1709 cm^3
• 极化性: 38.642597 Å^3
• 极化表面积: 86.95 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: -0.11
• LOG S: -3.09
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 3