2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]thiophen-3-amine

• ChemBase ID: 612385
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c(ccs1)N
• Canonical SMILES: Nc1ccsc1C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3OS/c20-17-8-12-24-18(17)19(23)21-10-6-16(7-11-21)22-9-5-14-3-1-2-4-15(14)13-22/h1-4,8,12,16H,5-7,9-11,13,20H2
• InChIKey: CRFXBINVTPWCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]thiophen-3-amine
• IUPAC Traditional name: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]thiophen-3-amine
• Synonyms: (2-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-3-thienyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34573656
• LogD (pH = 7.4): 1.2953502
• Log P: 2.7963614
• Molar Refractivity: 99.8934 cm^3
• Polarizability: 37.259506 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -4.12
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2