(3R,5R)-N-cyclopropyl-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 583629
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: [C@H]1(C(=O)NC2CC2)CN(C[C@H](C1)CN1CCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H](CN2CCCC2)CN(C1)Cc1ccc2c(c1)cccc2)NC1CC1
• InChI: InChI=1S/C25H33N3O/c29-25(26-24-9-10-24)23-14-20(16-27-11-3-4-12-27)17-28(18-23)15-19-7-8-21-5-1-2-6-22(21)13-19/h1-2,5-8,13,20,23-24H,3-4,9-12,14-18H2,(H,26,29)/t20-,23-/m1/s1
• InChIKey: VKYLKYORNGJEOU-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-cyclopropyl-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-cyclopropyl-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-N-cyclopropyl-1-(2-naphthylmethyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.905261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6609797
• LogD (pH = 7.4): -0.042609476
• Log P: 3.0998304
• 摩尔折射率: 118.7782 cm^3
• 极化性: 47.600723 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.07
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6