1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 728158
• 分子式: C23H34ClN3O2
• 平均质量: 419.98796
• 单一同位素质量: 419.23395502
• SMILES: c1(C(=O)N2CC(CC2)N(C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C23H34ClN3O2/c1-25(2)19-9-12-27(16-19)23(28)21-15-17(24)7-8-22(21)29-20-10-13-26(14-11-20)18-5-3-4-6-18/h7-8,15,18-20H,3-6,9-14,16H2,1-2H3
• InChIKey: MHFWVJQEXHEIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]benzoyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3963463
• LogD (pH = 7.4): -0.38778612
• Log P: 3.0659661
• 摩尔折射率: 118.6478 cm^3
• 极化性: 46.030067 Å^3
• 极化表面积: 36.02 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: 3.37
• LOG S: -3.55
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4