2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase编号: 447710
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(C(=O)NC[C@H]2NCCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC[C@@H]1CCCN1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35N3O3/c1-28-20-8-9-22(21(15-20)23(27)25-16-17-5-4-12-24-17)29-19-10-13-26(14-11-19)18-6-2-3-7-18/h8-9,15,17-19,24H,2-7,10-14,16H2,1H3,(H,25,27)/t17-/m0/s1
• InChIKey: UYSFRGRLRITBGN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• 别名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.707508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3936005
• LogD (pH = 7.4): -2.7376828
• Log P: 2.2148888
• 摩尔折射率: 114.7594 cm^3
• 极化性: 44.844738 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -4.07
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7