3-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 494969
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C21H27N3O3S/c1-27-15-18-5-6-19(28-18)21(26)24-11-8-16(9-12-24)4-7-20(25)23-14-17-3-2-10-22-13-17/h2-3,5-6,10,13,16H,4,7-9,11-12,14-15H2,1H3,(H,23,25)
• InChIKey: VHKNAQFGBAQHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-piperidinyl)-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.019134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7496114
• LogD (pH = 7.4): 1.821137
• Log P: 1.8221507
• Molar Refractivity: 109.9035 cm^3
• Polarizability: 41.976128 Å^3
• Polar Surface Area: 71.53 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: 0.63
• LOG S: -4.55
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7