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

• ChemBase编号: 338052
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)CCc2cnccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCc1cccnc1
• InChI: InChI=1S/C22H29N3O/c1-17(2)19-8-10-20(11-9-19)24-21-6-4-14-25(16-21)22(26)12-7-18-5-3-13-23-15-18/h3,5,8-11,13,15,17,21,24H,4,6-7,12,14,16H2,1-2H3
• InChIKey: IWJCSTZKEUPRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: N-(4-isopropylphenyl)-1-[3-(3-pyridinyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.271624
• LogD (pH = 7.4): 3.4606385
• Log P: 3.4633725
• 摩尔折射率: 107.1101 cm^3
• 极化性: 40.83503 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.31
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5