(3S,5S)-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-methylpyrrolidin-3-amine

• ChemBase编号: 575027
• 分子式: C18H26FN3O
• 平均质量: 319.4169432
• 单一同位素质量: 319.20599069
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O/c1-21-12-16(20)11-17(21)18(23)22-8-6-14(7-9-22)10-13-2-4-15(19)5-3-13/h2-5,14,16-17H,6-12,20H2,1H3/t16-,17-/m0/s1
• InChIKey: ZUKAKPNXOCIJAP-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-methylpyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-1-methyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7577913
• LogD (pH = 7.4): -0.42176625
• Log P: 1.5301964
• 摩尔折射率: 89.553 cm^3
• 极化性: 34.806427 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.21
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3