(2S,4S)-N-ethyl-4-{[(3-phenoxyphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 336176
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H40N4O2/c1-3-15-31-16-13-24(14-17-31)32-21-23(19-27(32)28(33)29-4-2)30-20-22-9-8-12-26(18-22)34-25-10-6-5-7-11-25/h5-12,18,23-24,27,30H,3-4,13-17,19-21H2,1-2H3,(H,29,33)/t23-,27-/m0/s1
• InChIKey: GWFXOZUFSITPRX-HOFKKMOUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{[(3-phenoxyphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-{[(3-phenoxyphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3-phenoxybenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.481976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.110693
• LogD (pH = 7.4): -0.46091503
• Log P: 3.3683457
• 摩尔折射率: 138.1536 cm^3
• 极化性: 54.475025 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.75
• LOG S: -3.21
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7