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

• ChemBase编号: 406575
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1)C)C
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C23H34N4O/c1-16(2)19-8-10-20(11-9-19)24-21-7-6-14-27(15-21)23(28)13-12-22-17(3)25-26(5)18(22)4/h8-11,16,21,24H,6-7,12-15H2,1-5H3
• InChIKey: FVFDIBVQVVNECW-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-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: N-(4-isopropylphenyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3374796
• LogD (pH = 7.4): 3.4383929
• Log P: 3.4398365
• 摩尔折射率: 127.9116 cm^3
• 极化性: 43.815376 Å^3
• 极化表面积: 50.16 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: 3.21
• LOG S: -6.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5