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

• ChemBase编号: 373013
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)CCN(C2CN(CC2)C)C)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCN(C1CCN(C1)C)C
• InChI: InChI=1S/C21H33N3O3/c1-22-12-8-17(16-22)23(2)13-11-21(25)24-14-9-20(10-15-24)27-19-6-4-18(26-3)5-7-19/h4-7,17,20H,8-16H2,1-3H3
• InChIKey: HPAQKZMNWMGXFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7138977
• LogD (pH = 7.4): -1.2640163
• Log P: 1.0069613
• 摩尔折射率: 107.4208 cm^3
• 极化性: 42.10722 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7