1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 527152
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)CC
• InChI: InChI=1S/C25H37N3O4/c1-4-26(5-2)19-10-13-28(17-19)25(30)22-16-21(31-3)8-9-23(22)32-20-11-14-27(15-12-20)24(29)18-6-7-18/h8-9,16,18-20H,4-7,10-15,17H2,1-3H3
• InChIKey: WZNWRQBPMJENMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6747998
• LogD (pH = 7.4): -0.2855324
• Log P: 1.6698546
• 摩尔折射率: 125.0606 cm^3
• 极化性: 48.219307 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.4
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4