2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N,N-dimethyl-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 718967
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: C1(C(=O)N2CCN(CC3CC3)CC2)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)N1CCN(CC1)CC1CC1)C
• InChI: InChI=1S/C20H29N3O/c1-21(2)20(13-17-5-3-4-6-18(17)14-20)19(24)23-11-9-22(10-12-23)15-16-7-8-16/h3-6,16H,7-15H2,1-2H3
• InChIKey: HOYBEUOEGKFDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N,N-dimethyl-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: 2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N,N-dimethyl-1,3-dihydroinden-2-amine
• 别名: (2-{[4-(cyclopropylmethyl)-1-piperazinyl]carbonyl}-2,3-dihydro-1H-inden-2-yl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7329687
• LogD (pH = 7.4): 1.4559867
• Log P: 2.2771962
• 摩尔折射率: 98.0676 cm^3
• 极化性: 38.194008 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -0.76
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3