N-[(3-chlorophenyl)methyl]-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 792844
• 分子式: C23H35ClN2O2
• 平均质量: 406.9892
• 单一同位素质量: 406.23870605
• SMILES: N1(CC2CC(OCC2)(C)C)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H35ClN2O2/c1-23(2)15-20(10-13-28-23)17-26-11-8-18(9-12-26)6-7-22(27)25-16-19-4-3-5-21(24)14-19/h3-5,14,18,20H,6-13,15-17H2,1-2H3,(H,25,27)
• InChIKey: OBSZAJALWUHLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-chlorobenzyl)-3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.976875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27611515
• LogD (pH = 7.4): 0.8765506
• Log P: 3.7606401
• 摩尔折射率: 116.0329 cm^3
• 极化性: 45.4621 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7