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

• ChemBase编号: 341037
• 分子式: C30H32FN3O6
• 平均质量: 549.5899832
• 单一同位素质量: 549.22751398
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc3c(OCO3)cc2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H32FN3O6/c1-37-25-9-4-20(12-27(25)38-2)15-34-16-21(13-22(17-34)30(36)33-24-7-5-23(31)6-8-24)29(35)32-14-19-3-10-26-28(11-19)40-18-39-26/h3-12,21-22H,13-18H2,1-2H3,(H,32,35)(H,33,36)/t21-,22+/m0/s1
• InChIKey: SXHNYXKNOOZPST-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.028583
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6395492
• LogD (pH = 7.4): 2.3831804
• Log P: 3.548414
• 摩尔折射率: 147.433 cm^3
• 极化性: 56.487846 Å^3
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.79
• LOG S: -3.81
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 7