methyl 2-[N-methyl-1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]acetate

• ChemBase编号: 539606
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(C(=O)N(CC(=O)OC)C)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: COC(=O)CN(C(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C23H29N3O4/c1-17-4-5-21(20(14-17)23(28)25(2)16-22(27)29-3)30-19-8-12-26(13-9-19)15-18-6-10-24-11-7-18/h4-7,10-11,14,19H,8-9,12-13,15-16H2,1-3H3
• InChIKey: IGEVQSYYRHNDBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[N-methyl-1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• IUPAC传统名: methyl 2-[N-methyl-1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• 别名: methyl N-methyl-N-(5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)glycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6579501
• LogD (pH = 7.4): 1.1044879
• Log P: 1.7844726
• 摩尔折射率: 115.1947 cm^3
• 极化性: 44.278988 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.01
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7