1-[4-(benzyloxy)piperidin-1-yl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one

• ChemBase编号: 577237
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCN(C2CN(CC2)C)C)CCC(CC1)OCc1ccccc1
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C21H33N3O2/c1-22-12-8-19(16-22)23(2)13-11-21(25)24-14-9-20(10-15-24)26-17-18-6-4-3-5-7-18/h3-7,19-20H,8-17H2,1-2H3
• InChIKey: PHOFKPCFOXVUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)piperidin-1-yl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)piperidin-1-yl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one
• 别名: N-{3-[4-(benzyloxy)-1-piperidinyl]-3-oxopropyl}-N,1-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5227785
• LogD (pH = 7.4): -1.072897
• Log P: 1.1980807
• 摩尔折射率: 106.0615 cm^3
• 极化性: 41.44842 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.55
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7