3-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 545150
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1OCCC1)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C22H33N3O3/c1-24(2)19-6-3-5-18(15-19)22(27)25-12-10-17(11-13-25)8-9-21(26)23-16-20-7-4-14-28-20/h3,5-6,15,17,20H,4,7-14,16H2,1-2H3,(H,23,26)
• InChIKey: QYBBSODLSKKCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[3-(dimethylamino)benzoyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.551031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9135827
• LogD (pH = 7.4): 1.9207927
• Log P: 1.9208853
• 摩尔折射率: 111.89 cm^3
• 极化性: 42.37097 Å^3
• 极化表面积: 61.88 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: 1.87
• LOG S: -4.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6