N,N-dimethyl-4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 339069
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(N1CCC(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)CC1)N(C)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)C1CCN(CC1)C(=O)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C23H36N4O2/c1-24(2)23(29)26-16-12-20(13-17-26)22(28)27-14-7-10-21(18-27)25(3)15-11-19-8-5-4-6-9-19/h4-6,8-9,20-21H,7,10-18H2,1-3H3
• InChIKey: LCKFFERAUQANNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4469999
• LogD (pH = 7.4): 0.15740746
• Log P: 1.7417339
• 摩尔折射率: 117.3248 cm^3
• 极化性: 45.17951 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.87
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5