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

• ChemBase编号: 861182
• 分子式: C27H40N4O2
• 平均质量: 452.6321
• 单一同位素质量: 452.31512654
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)CN1CCOCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C27H40N4O2/c1-29(2)11-5-10-28-27(32)26-17-23(19-30-12-14-33-15-13-30)20-31(21-26)18-22-8-9-24-6-3-4-7-25(24)16-22/h3-4,6-9,16,23,26H,5,10-15,17-21H2,1-2H3,(H,28,32)/t23-,26-/m1/s1
• InChIKey: ICWKVWWPRSBYJQ-ZEQKJWHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.040886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1787844
• LogD (pH = 7.4): -2.1356678
• Log P: 2.0885723
• 摩尔折射率: 135.985 cm^3
• 极化性: 54.20775 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -1.49
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8