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

• ChemBase编号: 324506
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: [C@H]1(C(=O)NCCN2CCOCC2)CN(C[C@H](C1)CN1CCOCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc2c(c1)cccc2)NCCN1CCOCC1
• InChI: InChI=1S/C28H40N4O3/c33-28(29-7-8-30-9-13-34-14-10-30)27-18-24(20-31-11-15-35-16-12-31)21-32(22-27)19-23-5-6-25-3-1-2-4-26(25)17-23/h1-6,17,24,27H,7-16,18-22H2,(H,29,33)/t24-,27-/m1/s1
• InChIKey: JYTPLBLDKLJYHX-SHQCIBLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.85876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8349366
• LogD (pH = 7.4): -0.5429922
• Log P: 1.810112
• 摩尔折射率: 140.1941 cm^3
• 极化性: 55.982277 Å^3
• 极化表面积: 57.28 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: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -0.87
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8