N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-ethynylbenzoyl)-N-methylpiperidin-3-amine

• ChemBase ID: 370079
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cccc(c2)C#C)C)ccc1OC
• InChI: InChI=1S/C25H30N2O3/c1-5-19-8-6-9-21(16-19)25(28)27-14-7-10-22(18-27)26(2)15-13-20-11-12-23(29-3)24(17-20)30-4/h1,6,8-9,11-12,16-17,22H,7,10,13-15,18H2,2-4H3
• InChIKey: GJNGPSJIGKEZTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-ethynylbenzoyl)-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-ethynylbenzoyl)-N-methylpiperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-ethynylbenzoyl)-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45623398
• LogD (pH = 7.4): 2.0932198
• Log P: 3.6040745
• Molar Refractivity: 117.6264 cm^3
• Polarizability: 45.820724 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -4.27
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6