(2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}ethyl)urea

• ChemBase ID: 377419
• Molecular Formular: C20H31N5O3
• Molecular Mass: 389.49184
• Monoisotopic Mass: 389.24268988
• SMILES: N1(C2CN(CCNC(=O)N)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: NC(=O)NCCN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H31N5O3/c21-20(26)22-5-7-23-6-1-2-17(14-23)25-10-8-24(9-11-25)13-16-3-4-18-19(12-16)28-15-27-18/h3-4,12,17H,1-2,5-11,13-15H2,(H3,21,22,26)
• InChIKey: PJAAYDZILZONPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}ethyl)urea
• IUPAC Traditional name: 2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}ethylurea
• Synonyms: N-(2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}ethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.520596
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6712859
• LogD (pH = 7.4): -0.9857397
• Log P: 0.55752194
• Molar Refractivity: 107.7183 cm^3
• Polarizability: 42.2032 Å^3
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.34
• LOG S: -3.06
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 6