1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 763841
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)CCc2ccncc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C22H29N3O/c1-24(2)17-19-6-9-20(10-7-19)21-5-3-4-16-25(21)22(26)11-8-18-12-14-23-15-13-18/h6-7,9-10,12-15,21H,3-5,8,11,16-17H2,1-2H3
• InChIKey: PBMDIBREMRDTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• 别名: N,N-dimethyl-1-(4-{1-[3-(4-pyridinyl)propanoyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21921979
• LogD (pH = 7.4): 1.5258551
• Log P: 3.054303
• 摩尔折射率: 106.3928 cm^3
• 极化性: 41.302372 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.79
• LOG S: -2.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6