3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase ID: 406301
• Molecular Formular: C20H37N3OS2
• Molecular Mass: 399.65728
• Monoisotopic Mass: 399.23780482
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C20H37N3OS2/c1-2-22-9-3-4-18(22)14-21-20(24)6-5-17-7-10-23(11-8-17)19-15-25-12-13-26-16-19/h17-19H,2-16H2,1H3,(H,21,24)
• InChIKey: CMLVPYQADPGLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• Synonyms: 3-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.080591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.4132013
• LogD (pH = 7.4): -1.5444661
• Log P: 2.1078103
• Molar Refractivity: 116.6033 cm^3
• Polarizability: 45.767197 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -3.1
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6