methyl 3-{methyl[(1-methylpiperidin-2-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 690605
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(N(CC1N(C)CCCC1)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C17H24N2O3/c1-18-10-5-4-9-15(18)12-19(2)16(20)13-7-6-8-14(11-13)17(21)22-3/h6-8,11,15H,4-5,9-10,12H2,1-3H3
• InChIKey: GOTYPAFUEJZXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{methyl[(1-methylpiperidin-2-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-{methyl[(1-methylpiperidin-2-yl)methyl]carbamoyl}benzoate
• 别名: methyl 3-({methyl[(1-methyl-2-piperidinyl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5250673
• LogD (pH = 7.4): 1.2459887
• Log P: 2.2034929
• 摩尔折射率: 86.7864 cm^3
• 极化性: 33.111153 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -1.39
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4