(1R,3R)-N1-[1-(2,3-dimethylphenyl)piperidin-4-yl]cyclopentane-1,3-diamine

• ChemBase ID: 633730
• Molecular Formular: C18H29N3
• Molecular Mass: 287.44296
• Monoisotopic Mass: 287.23614794
• SMILES: N1(c2c(c(ccc2)C)C)CCC(N[C@H]2C[C@H](N)CC2)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C18H29N3/c1-13-4-3-5-18(14(13)2)21-10-8-16(9-11-21)20-17-7-6-15(19)12-17/h3-5,15-17,20H,6-12,19H2,1-2H3/t15-,17-/m1/s1
• InChIKey: RFXOLKMSGSCADI-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R)-N1-[1-(2,3-dimethylphenyl)piperidin-4-yl]cyclopentane-1,3-diamine
• IUPAC Traditional name: (1R,3R)-N1-[1-(2,3-dimethylphenyl)piperidin-4-yl]cyclopentane-1,3-diamine
• Synonyms: (1R*,3R*)-N-[1-(2,3-dimethylphenyl)piperidin-4-yl]cyclopentane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4505765
• LogD (pH = 7.4): -1.6486956
• Log P: 2.540198
• Molar Refractivity: 90.422 cm^3
• Polarizability: 35.049614 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.33
• LOG S: -2.28
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3