1-[1-(3-methoxybenzoyl)piperidine-4-carbonyl]azepan-4-amine

• ChemBase ID: 679417
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)(N1CCC(C(=O)N2CCC(N)CCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C(=O)N1CCCC(CC1)N
• InChI: InChI=1S/C20H29N3O3/c1-26-18-6-2-4-16(14-18)20(25)23-11-7-15(8-12-23)19(24)22-10-3-5-17(21)9-13-22/h2,4,6,14-15,17H,3,5,7-13,21H2,1H3
• InChIKey: STWDESYCYNJPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methoxybenzoyl)piperidine-4-carbonyl]azepan-4-amine
• IUPAC Traditional name: 1-[1-(3-methoxybenzoyl)piperidine-4-carbonyl]azepan-4-amine
• Synonyms: 1-{[1-(3-methoxybenzoyl)-4-piperidinyl]carbonyl}-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4634225
• LogD (pH = 7.4): -1.9201049
• Log P: 0.5556276
• Molar Refractivity: 101.4169 cm^3
• Polarizability: 39.059402 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.72
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3