(3R,5S)-N-[3-(dimethylamino)propyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 457332
• 分子式: C28H43N5O
• 平均质量: 465.67392
• 单一同位素质量: 465.34676102
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCN(CC1)C)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C28H43N5O/c1-30(2)12-6-11-29-28(34)27-18-24(20-32-15-13-31(3)14-16-32)21-33(22-27)19-23-9-10-25-7-4-5-8-26(25)17-23/h4-5,7-10,17,24,27H,6,11-16,18-22H2,1-3H3,(H,29,34)/t24-,27-/m1/s1
• InChIKey: RWFZOUREWUCCDH-SHQCIBLASA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-[(4-methyl-1-piperazinyl)methyl]-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.039116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.123234
• LogD (pH = 7.4): -2.8210866
• Log P: 2.1541922
• 摩尔折射率: 142.9606 cm^3
• 极化性: 56.919655 Å^3
• 极化表面积: 42.06 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -1.06
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 8