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

• ChemBase编号: 625966
• 分子式: C24H40N4O2
• 平均质量: 416.6
• 单一同位素质量: 416.31512654
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)CN1CCOCC1)CCc1ccccc1
• Canonical SMILES: CN(CCCNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCOCC1)C
• InChI: InChI=1S/C24H40N4O2/c1-26(2)11-6-10-25-24(29)23-17-22(18-27-13-15-30-16-14-27)19-28(20-23)12-9-21-7-4-3-5-8-21/h3-5,7-8,22-23H,6,9-20H2,1-2H3,(H,25,29)/t22-,23-/m1/s1
• InChIKey: JRBDMUUCAUENRN-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.096758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.889426
• LogD (pH = 7.4): -2.967993
• Log P: 1.3877566
• 摩尔折射率: 124.2898 cm^3
• 极化性: 48.431553 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -1.03
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9