(3S)-4-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}-1,3-dimethylpiperazin-2-one

• ChemBase编号: 489833
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C3CCCC3)cc2)OC)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)N1CCN(C(=O)[C@@H]1C)C
• InChI: InChI=1S/C24H35N3O4/c1-17-23(28)25(2)14-15-27(17)24(29)18-8-9-21(22(16-18)30-3)31-20-10-12-26(13-11-20)19-6-4-5-7-19/h8-9,16-17,19-20H,4-7,10-15H2,1-3H3/t17-/m0/s1
• InChIKey: FTCIROMCYUYWME-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}-1,3-dimethylpiperazin-2-one
• 别名: (3S*)-4-{4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.664236
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5095415
• LogD (pH = 7.4): -0.16206275
• Log P: 1.8530358
• 摩尔折射率: 119.9456 cm^3
• 极化性: 46.380486 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.33
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4