N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 593588
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: C(=O)(N(CCN1CCCC1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)CCN1CCCC1
• InChI: InChI=1S/C27H37N3O2/c1-28(21-22-29-16-5-6-17-29)27(31)24-9-11-25(12-10-24)32-26-14-19-30(20-15-26)18-13-23-7-3-2-4-8-23/h2-4,7-12,26H,5-6,13-22H2,1H3
• InChIKey: XVGJVVBIXOMHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: N-methyl-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-[2-(1-pyrrolidinyl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4348803
• LogD (pH = 7.4): 0.97094816
• Log P: 3.5779495
• 摩尔折射率: 131.7718 cm^3
• 极化性: 50.74931 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -3.74
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9