N-[2-(dimethylamino)ethyl]-3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]propanamide

• ChemBase编号: 795157
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(CCC(CC1)CCC(=O)NCCN(C)C)C(COc1ccccc1)C
• Canonical SMILES: CC(N1CCC(CC1)CCC(=O)NCCN(C)C)COc1ccccc1
• InChI: InChI=1S/C21H35N3O2/c1-18(17-26-20-7-5-4-6-8-20)24-14-11-19(12-15-24)9-10-21(25)22-13-16-23(2)3/h4-8,18-19H,9-17H2,1-3H3,(H,22,25)
• InChIKey: IWOGEJLMFOSIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1-(1-methyl-2-phenoxyethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.185019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8080432
• LogD (pH = 7.4): -0.60764134
• Log P: 2.392453
• 摩尔折射率: 107.2551 cm^3
• 极化性: 42.170475 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9