N-[2-(dimethylamino)ethyl]-3-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 454595
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: N1(Cc2cc(OCC)ccc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C21H35N3O2/c1-4-26-20-7-5-6-19(16-20)17-24-13-10-18(11-14-24)8-9-21(25)22-12-15-23(2)3/h5-7,16,18H,4,8-15,17H2,1-3H3,(H,22,25)
• InChIKey: JCOPXHZCRYKCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-[1-(3-ethoxybenzyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.059551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7965174
• LogD (pH = 7.4): -0.42302328
• Log P: 2.255438
• Molar Refractivity: 108.1085 cm^3
• Polarizability: 42.165592 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -2.22
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7