1-(3-{4-[2-(3-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]piperazine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase编号: 336208
• 分子式: C36H40N4O3
• 平均质量: 576.7278
• 单一同位素质量: 576.31004116
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N2CCN(CC2)CCOc2cc(CN(Cc3c4c(ccc3)cccc4)C)ccc2)ccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C36H40N4O3/c1-37(27-31-12-5-10-29-9-2-3-15-34(29)31)26-28-8-4-14-33(24-28)43-23-22-38-18-20-39(21-19-38)36(42)30-11-6-13-32(25-30)40-17-7-16-35(40)41/h2-6,8-15,24-25H,7,16-23,26-27H2,1H3
• InChIKey: UEGRYNOLKBBSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[2-(3-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]piperazine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{4-[2-(3-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]piperazine-1-carbonyl}phenyl)pyrrolidin-2-one
• 别名: 1-[3-({4-[2-(3-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]-1-piperazinyl}carbonyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48630023
• LogD (pH = 7.4): 3.1251698
• Log P: 4.7465334
• 摩尔折射率: 172.0118 cm^3
• 极化性: 67.300095 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.95
• LOG S: -4.79
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 10