(3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 493342
• 分子式: C27H35FN4O2
• 平均质量: 466.5908032
• 单一同位素质量: 466.2744046
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCC2N(CCC2)C)CN(C1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccccc2)C[C@H](C1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C27H35FN4O2/c1-31-15-5-8-25(31)13-14-29-26(33)21-16-22(27(34)30-24-11-9-23(28)10-12-24)19-32(18-21)17-20-6-3-2-4-7-20/h2-4,6-7,9-12,21-22,25H,5,8,13-19H2,1H3,(H,29,33)(H,30,34)/t21-,22+,25?/m0/s1
• InChIKey: MECMQMZASZQLBO-FQTTXOOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-benzyl-N-(4-fluorophenyl)-N'-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.195708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5431616
• LogD (pH = 7.4): -0.6192504
• Log P: 3.0602188
• 摩尔折射率: 134.2228 cm^3
• 极化性: 51.19514 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.12
• LOG S: -3.74
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8