2-[methyl(piperidin-4-yl)amino]-1-(2-phenylpyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 606817
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CN(C2CCNCC2)C)C(c2ccccc2)CCC1
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCCC1c1ccccc1
• InChI: InChI=1S/C18H27N3O/c1-20(16-9-11-19-12-10-16)14-18(22)21-13-5-8-17(21)15-6-3-2-4-7-15/h2-4,6-7,16-17,19H,5,8-14H2,1H3
• InChIKey: QDFIRIDGJSQWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-1-(2-phenylpyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-1-(2-phenylpyrrolidin-1-yl)ethanone
• 别名: N-methyl-N-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2100737
• LogD (pH = 7.4): -1.6145678
• Log P: 1.1423582
• 摩尔折射率: 89.6685 cm^3
• 极化性: 35.239887 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.98
• LOG S: -3.09
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4