3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine

• ChemBase ID: 533518
• Molecular Formular: C23H28N2O3S
• Molecular Mass: 412.54502
• Monoisotopic Mass: 412.18206377
• SMILES: c1(cc(sc1)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C23H28N2O3S/c26-23(18-5-6-21-22(11-18)28-16-27-21)19-4-3-9-25(13-19)14-20-10-17(15-29-20)12-24-7-1-2-8-24/h5-6,10-11,15,19H,1-4,7-9,12-14,16H2
• InChIKey: IRUYZCJNRVABLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• Synonyms: 1,3-benzodioxol-5-yl(1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.496803
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9286926
• LogD (pH = 7.4): 2.4664392
• Log P: 3.7812088
• Molar Refractivity: 115.3862 cm^3
• Polarizability: 44.778805 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.05
• LOG S: -2.05
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6