N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 433485
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1n(c(c(c1C)CCC(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1)C)C
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H32N4O/c1-16-22(17(2)26(3)25-16)10-11-23(28)24-20-9-6-12-27(15-20)21-13-18-7-4-5-8-19(18)14-21/h4-5,7-8,20-21H,6,9-15H2,1-3H3,(H,24,28)
• InChIKey: BFDCBEPYPHGTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.764388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2407183
• LogD (pH = 7.4): 1.4482116
• Log P: 2.8280866
• 摩尔折射率: 124.9078 cm^3
• 极化性: 43.395317 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5