(3R,5R)-N-[2-(3,4-dimethylphenoxy)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 371365
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCOc2cc(c(cc2)C)C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H31N3O3/c1-15-5-6-19(11-16(15)2)27-10-7-23-20(25)17-12-18(14-22-13-17)21(26)24-8-3-4-9-24/h5-6,11,17-18,22H,3-4,7-10,12-14H2,1-2H3,(H,23,25)/t17-,18-/m1/s1
• InChIKey: FWQAQBZCKDMOSE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[2-(3,4-dimethylphenoxy)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(3,4-dimethylphenoxy)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[2-(3,4-dimethylphenoxy)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.713224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4864181
• LogD (pH = 7.4): -0.0103172045
• Log P: 1.5486244
• 摩尔折射率: 105.5173 cm^3
• 极化性: 40.962963 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6