1-(carbamoylmethyl)-N-(2,3-dihydro-1H-inden-2-yl)-N-propylpiperidine-3-carboxamide

• ChemBase ID: 523801
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(C1Cc2c(C1)cccc2)CCC
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)CC(=O)N)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-2-9-23(18-11-15-6-3-4-7-16(15)12-18)20(25)17-8-5-10-22(13-17)14-19(21)24/h3-4,6-7,17-18H,2,5,8-14H2,1H3,(H2,21,24)
• InChIKey: HLMMJRVCGKITML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-(2,3-dihydro-1H-inden-2-yl)-N-propylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-(2,3-dihydro-1H-inden-2-yl)-N-propylpiperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(2,3-dihydro-1H-inden-2-yl)-N-propylpiperidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.81
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.20572647
• LogD (pH = 7.4): 1.4039708
• Log P: 1.722758
• Molar Refractivity: 99.3584 cm^3
• Polarizability: 38.591743 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.079832
• H Acceptors: 3