methyl 4-{[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]amino}-3-methylbenzoate

• ChemBase编号: 638425
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N1CCC(CC1)(OC)CC=C)Nc1c(cc(C(=O)OC)cc1)C
• Canonical SMILES: C=CCC1(OC)CCN(CC1)C(=O)Nc1ccc(cc1C)C(=O)OC
• InChI: InChI=1S/C19H26N2O4/c1-5-8-19(25-4)9-11-21(12-10-19)18(23)20-16-7-6-15(13-14(16)2)17(22)24-3/h5-7,13H,1,8-12H2,2-4H3,(H,20,23)
• InChIKey: IAKSUIZEPMWOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]amino}-3-methylbenzoate
• IUPAC传统名: methyl 4-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonylamino]-3-methylbenzoate
• 别名: methyl 4-{[(4-allyl-4-methoxypiperidin-1-yl)carbonyl]amino}-3-methylbenzoate

理论计算性质

JChem

• Acid pKa: 12.757411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.746527
• LogD (pH = 7.4): 2.746525
• Log P: 2.746527
• 摩尔折射率: 98.7404 cm^3
• 极化性: 36.993526 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.94
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6