ethyl 4-{methyl[1-(3-phenylpropyl)piperidin-3-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 404467
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(=O)OCC)CCC(N(C2CN(CCCc3ccccc3)CCC2)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C23H37N3O2/c1-3-28-23(27)26-17-13-21(14-18-26)24(2)22-12-8-16-25(19-22)15-7-11-20-9-5-4-6-10-20/h4-6,9-10,21-22H,3,7-8,11-19H2,1-2H3
• InChIKey: UUOYIIMHSIYMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{methyl[1-(3-phenylpropyl)piperidin-3-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{methyl[1-(3-phenylpropyl)piperidin-3-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{methyl[1-(3-phenylpropyl)-3-piperidinyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85133535
• LogD (pH = 7.4): 0.58674186
• Log P: 3.361881
• 摩尔折射率: 115.2815 cm^3
• 极化性: 45.063335 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -3.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6