3-[(3R,4S)-4-(dimethylamino)-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase ID: 836031
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-21(2)18-10-11-23(13-16(18)8-9-20(24)25)14-17-12-15-6-4-5-7-19(15)22(17)3/h4-7,12,16,18H,8-11,13-14H2,1-3H3,(H,24,25)/t16-,18+/m1/s1
• InChIKey: NAEDYXXARXHTAR-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -5.65

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.313618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.310773
• LogD (pH = 7.4): -0.7493423
• Log P: -0.5214365
• Molar Refractivity: 101.1963 cm^3
• Polarizability: 40.40142 Å^3
• Polar Surface Area: 48.71 Å^2