2-methyl-1-[4-({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)piperidin-1-yl]propan-1-one

• ChemBase编号: 577822
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)C(C)C)CCC(CC1)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NCCN1CCC(C1)c1ccccc1C)C(C)C
• InChI: InChI=1S/C22H35N3O/c1-17(2)22(26)25-13-9-20(10-14-25)23-11-15-24-12-8-19(16-24)21-7-5-4-6-18(21)3/h4-7,17,19-20,23H,8-16H2,1-3H3
• InChIKey: DQPPRVOMBVQVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[4-({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)piperidin-1-yl]propan-1-one
• 别名: 1-isobutyryl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8466579
• LogD (pH = 7.4): 0.060914874
• Log P: 2.7409842
• 摩尔折射率: 108.785 cm^3
• 极化性: 42.464256 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.61
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6