1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methylpiperidin-3-amine

• ChemBase编号: 643649
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: n1n(c(cc1C)C)CCCN(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C23H34N4/c1-18-14-19(2)27(24-18)13-7-11-25(3)22-10-6-12-26(17-22)23-15-20-8-4-5-9-21(20)16-23/h4-5,8-9,14,22-23H,6-7,10-13,15-17H2,1-3H3
• InChIKey: PSVRFBSIHHHJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methylpiperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9395682
• LogD (pH = 7.4): 0.61940247
• Log P: 3.4076407
• 摩尔折射率: 125.1648 cm^3
• 极化性: 43.745716 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.34
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6