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

• ChemBase编号: 408210
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C3CCCC3)ccc2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C23H35N3O2/c1-24(2)20-10-13-26(17-20)23(27)18-6-5-9-22(16-18)28-21-11-14-25(15-12-21)19-7-3-4-8-19/h5-6,9,16,19-21H,3-4,7-8,10-15,17H2,1-2H3
• InChIKey: UINDBBLELPTNRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{3-[(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): -4.0166717
• LogD (pH = 7.4): -1.0533738
• Log P: 2.4619215
• 摩尔折射率: 113.843 cm^3
• 极化性: 44.170128 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: 2.62
• LOG S: -2.55
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4