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

• ChemBase编号: 487879
• 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)Oc1ccc(cc1)C
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCC(CC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-17-4-6-19(7-5-17)26-20-9-14-24(15-10-20)21(25)11-13-23(3)18-8-12-22(2)16-18/h4-7,18,20H,8-16H2,1-3H3
• InChIKey: ZAWDCELARWWJDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.042805
• LogD (pH = 7.4): -0.59292364
• Log P: 1.678054
• 摩尔折射率: 105.9988 cm^3
• 极化性: 41.358902 Å^3
• 极化表面积: 36.02 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: 2.44
• LOG S: -3.9
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6