(3R,5S)-N3-(4-fluorophenyl)-N5-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 538380
• 分子式: C30H29FN4O2
• 平均质量: 496.5752632
• 单一同位素质量: 496.22745441
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2c3c(ccc2)cccc3)CN(C1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H](C1)C(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C30H29FN4O2/c31-26-8-10-27(11-9-26)34-30(37)25-16-24(19-35(20-25)18-21-12-14-32-15-13-21)29(36)33-17-23-6-3-5-22-4-1-2-7-28(22)23/h1-15,24-25H,16-20H2,(H,33,36)(H,34,37)/t24-,25+/m0/s1
• InChIKey: VFGAMFHJQMRNKA-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-N5-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-N5-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-N'-(1-naphthylmethyl)-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.159457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0373777
• LogD (pH = 7.4): 2.7654018
• Log P: 4.012327
• 摩尔折射率: 143.033 cm^3
• 极化性: 55.546577 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.24
• LOG S: -5.3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7