(3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 365310
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)CN1CCOCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc2c(c1)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C27H35N5O2/c33-27(29-8-7-26-15-28-20-30-26)25-14-22(17-31-9-11-34-12-10-31)18-32(19-25)16-21-5-6-23-3-1-2-4-24(23)13-21/h1-6,13,15,20,22,25H,7-12,14,16-19H2,(H,28,30)(H,29,33)/t22-,25-/m1/s1
• InChIKey: NMTOTXZRTSLGCU-RCZVLFRGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7981484
• LogD (pH = 7.4): -0.44915757
• Log P: 1.9344556
• 摩尔折射率: 134.8451 cm^3
• 极化性: 53.53503 Å^3
• 极化表面积: 73.49 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: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.69
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 8