N-[2-(piperidin-1-yl)ethyl]-3-{[(2S)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide

• ChemBase编号: 488822
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: S(=O)(=O)(NC[C@H]1NCCC1)c1cc(C(=O)NCCN2CCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC[C@@H]1CCCN1)NCCN1CCCCC1
• InChI: InChI=1S/C19H30N4O3S/c24-19(21-10-13-23-11-2-1-3-12-23)16-6-4-8-18(14-16)27(25,26)22-15-17-7-5-9-20-17/h4,6,8,14,17,20,22H,1-3,5,7,9-13,15H2,(H,21,24)/t17-/m0/s1
• InChIKey: HSNWMQHVPVYZQA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)ethyl]-3-{[(2S)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide
• IUPAC传统名: N-[2-(piperidin-1-yl)ethyl]-3-{[(2S)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide
• 别名: N-(2-piperidin-1-ylethyl)-3-({[(2S)-pyrrolidin-2-ylmethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.612073
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.9115033
• LogD (pH = 7.4): -2.3621147
• Log P: 0.2941026
• 摩尔折射率: 107.1844 cm^3
• 极化性: 42.139572 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.87
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7