3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 548724
• Molecular Formular: C21H28ClN3O2S
• Molecular Mass: 421.98392
• Monoisotopic Mass: 421.15907583
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3cscc3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cscc1)C
• InChI: InChI=1S/C21H28ClN3O2S/c1-24(2)11-8-23-21(26)17-3-4-20(19(22)13-17)27-18-5-9-25(10-6-18)14-16-7-12-28-15-16/h3-4,7,12-13,15,18H,5-6,8-11,14H2,1-2H3,(H,23,26)
• InChIKey: QRAVEYWCMVMLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(3-thienylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4204562
• LogD (pH = 7.4): 1.1009521
• Log P: 3.0443013
• Molar Refractivity: 116.4897 cm^3
• Polarizability: 44.71411 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -4.09
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7