(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N3-[(1-ethylpyrrolidin-2-yl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 457689
• 分子式: C29H39FN4O4
• 平均质量: 526.6427632
• 单一同位素质量: 526.29553397
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC2N(CCC2)CC)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@@H]1CN(Cc2ccc(c(c2)OC)OC)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C29H39FN4O4/c1-4-34-13-5-6-25(34)16-31-28(35)21-15-22(29(36)32-24-10-8-23(30)9-11-24)19-33(18-21)17-20-7-12-26(37-2)27(14-20)38-3/h7-12,14,21-22,25H,4-6,13,15-19H2,1-3H3,(H,31,35)(H,32,36)/t21-,22+,25?/m0/s1
• InChIKey: XTCNLYBPFIVGDK-FQTTXOOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.150865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8857887
• LogD (pH = 7.4): 0.5640629
• Log P: 3.0417244
• 摩尔折射率: 147.0324 cm^3
• 极化性: 56.248203 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.17
• LOG S: -2.61
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7