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

• ChemBase编号: 342610
• 分子式: C25H42N4O
• 平均质量: 414.62718
• 单一同位素质量: 414.33586198
• SMILES: N1(c2c(c(ccc2)C)C)CCC(N2CCC(CC2)CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C1CCN(CC1)c1cccc(c1C)C)C
• InChI: InChI=1S/C25H42N4O/c1-20-6-5-7-24(21(20)2)29-17-12-23(13-18-29)28-15-10-22(11-16-28)8-9-25(30)26-14-19-27(3)4/h5-7,22-23H,8-19H2,1-4H3,(H,26,30)
• InChIKey: MSBYCNDDWYWHOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.111652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0888767
• LogD (pH = 7.4): -0.4203816
• Log P: 3.2765973
• 摩尔折射率: 128.3161 cm^3
• 极化性: 49.12894 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7