N-[2-(dimethylamino)ethyl]-3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}propanamide

• ChemBase编号: 453457
• 分子式: C24H40N4O2
• 平均质量: 416.6
• 单一同位素质量: 416.31512654
• SMILES: N1(c2ccc(cc2)OC)CCC(N2CCC(CC2)CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C24H40N4O2/c1-26(2)19-14-25-24(29)9-4-20-10-15-27(16-11-20)22-12-17-28(18-13-22)21-5-7-23(30-3)8-6-21/h5-8,20,22H,4,9-19H2,1-3H3,(H,25,29)
• InChIKey: OBZIDXAZEYBZGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1'-(4-methoxyphenyl)-1,4'-bipiperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.111652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.279446
• LogD (pH = 7.4): -1.5728405
• Log P: 2.0920832
• 摩尔折射率: 124.6969 cm^3
• 极化性: 48.10064 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.13
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7