ethyl 4-[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 406159
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(C(=O)OCC)CCC(N(CC2CCN(Cc3oc(cc3)C)CC2)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H35N3O3/c1-4-26-21(25)24-13-9-19(10-14-24)22(3)15-18-7-11-23(12-8-18)16-20-6-5-17(2)27-20/h5-6,18-19H,4,7-16H2,1-3H3
• InChIKey: RCORGCYKLBZNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.6127515
• LogD (pH = 7.4): -2.3771315
• Log P: 1.891657
• 摩尔折射率: 108.5049 cm^3
• 极化性: 41.918182 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5