N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methoxy-N-methyl-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 646233
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: C(=O)(N(CC1CN(CC1)CC)C)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: CCN1CCC(C1)CN(C(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC)C
• InChI: InChI=1S/C24H39N3O3/c1-6-26-12-9-19(17-26)16-25(4)24(28)20-7-8-22(29-5)23(15-20)30-21-10-13-27(14-11-21)18(2)3/h7-8,15,18-19,21H,6,9-14,16-17H2,1-5H3
• InChIKey: CEDFXFNEVFRCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methoxy-N-methyl-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-methylbenzamide
• 别名: N-[(1-ethyl-3-pyrrolidinyl)methyl]-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2969584
• LogD (pH = 7.4): -1.2407951
• Log P: 2.1972878
• 摩尔折射率: 122.7926 cm^3
• 极化性: 47.414776 Å^3
• 极化表面积: 45.25 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: 2.63
• LOG S: -1.76
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5