1-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 776987
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)C2NCC=C2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)C1NCC=C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N3O4/c1-28-17-6-7-18(21(26)24-11-2-3-12-24)20(15-17)29-16-8-13-25(14-9-16)22(27)19-5-4-10-23-19/h4-7,15-16,19,23H,2-3,8-14H2,1H3
• InChIKey: KSJKDIQTJLFJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)-4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4011056
• LogD (pH = 7.4): -1.0316314
• Log P: 0.6914912
• 摩尔折射率: 111.3487 cm^3
• 极化性: 42.461494 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.58
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5