3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase ID: 569038
• Molecular Formular: C19H29N5OS
• Molecular Mass: 375.53146
• Monoisotopic Mass: 375.20928157
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H29N5OS/c1-23(2)12-9-20-19(25)6-4-15-7-10-24(11-8-15)14-16-3-5-17-18(13-16)22-26-21-17/h3,5,13,15H,4,6-12,14H2,1-2H3,(H,20,25)
• InChIKey: GBOSQUPZNLXRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• Synonyms: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.964239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.354506
• LogD (pH = 7.4): 0.16782722
• Log P: 2.1999304
• Molar Refractivity: 107.3791 cm^3
• Polarizability: 42.26165 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -1.93
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7